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Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model system, we demonstrate that the intricate interplay between wave-like and particle-like phonons, previously observed in perfect superlattice only, also occurs in disordered superlattice. By employing molecular dynamics simulation based on a highly accurate and efficient machine-learned potential constructed herein, we observe a non-monotonic dependence of the lattice thermal conductivity on the interface density in both perfect and disordered superlattice, with a global minimum occurring at relatively higher interface density for disordered superlattice. The counter-intuitive phonon coherence contribution can be characterized by the lagged self-similarity of the structural sequences in the disordered superlattice. Our findings extend the realm of coherent phonon transport from perfect superlattice to more general structures, which offers more flexibility in tuning thermal transport in superlattices.

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability at large scales. Here, we present an integration of PIMD methods, including thermostatted ring-polymer molecular dynamics (TRPMD), into the open-source GPUMD package, combined with highly accurate and efficient machine-learned neuroevolution potential (NEP) models. This approach achieves almost the accuracy of first-principles calculations with the computational efficiency of empirical potentials, enabling large-scale atomistic simulations that incorporate nuclear quantum effects. We demonstrate the efficacy of the combined NEP-PIMD approach by examining various thermal properties of diverse materials, including lithium hydride (LiH), three porous metal-organic frameworks (MOFs), liquid water, and elemental aluminum. For LiH, our NEP-PIMD simulations successfully capture the isotope effect, reproducing the experimentally observed dependence of the lattice parameter on the reduced mass. For MOFs, our results reveal that achieving good agreement with experimental data requires consideration of both nuclear quantum effects and dispersive interactions. For water, our PIMD simulations capture the significant impact of nuclear quantum effects on its microscopic structure. For aluminum, the TRPMD method effectively captures thermal expansion and phonon properties, aligning well with quantum mechanical predictions. This efficient NEP-PIMD approach opens new avenues for exploring complex material properties influenced by nuclear quantum effects, with potential applications across a broad range of materials.

The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior from 20~K to 300~K, after synthesizing Cs$_3$Bi$_2$I$_6$Cl$_3$ single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs$_3$Bi$_2$I$_6$Cl$_3$ has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the regularized Wigner thermal transport theory, we reproduce the experimental thermal conductivities based on lattice-distorted structures. This study thus provides a framework for predicting and understanding glassy thermal transport in materials with strong lattice disorder.

Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials (NEPs) as implemented in the GPUMD package. Our aim with this mini review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies.

Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicability. Here, we present a feasible approach for constructing a unified general-purpose MLP for numerous elements, demonstrated through a model (UNEP-v1) for 16 elemental metals and their alloys. To achieve a complete representation of the chemical space, we show, via principal component analysis and diverse test datasets, that employing one-component and two-component systems suffices. Our unified UNEP-v1 model exhibits superior performance across various physical properties compared to a widely used embedded-atom method potential, while maintaining remarkable efficiency. We demonstrate our approach's effectiveness through reproducing experimentally observed chemical order and stable phases, and large-scale simulations of plasticity and primary radiation damage in MoTaVW alloys. This work represents a significant leap towards a unified general-purpose MLP encompassing the periodic table, with profound implications for materials science.

Relaxation dynamics, as a key to understand glass formation and glassy properties, remains an elusive and challenging issue in condensed matter physics. In this work, in situ high-pressure synchrotron high-energy x-ray photon correlation spectroscopy has been developed to probe the atomic-scale relaxation dynamics of a cerium-based metallic glass during compression. Although the sample density continuously increases, the collective atomic motion initially slows down as generally expected and then counter-intuitively accelerates with further compression (density increase), showing an unusual non-monotonic pressure-induced steady relaxation dynamics crossover at ~3 GPa. Furthermore, by combining in situ high-pressure synchrotron x-ray diffraction, the relaxation dynamics anomaly is evidenced to closely correlate with the dramatic changes in local atomic structures during compression, rather than monotonically scaling with either sample density or overall stress level. These findings could provide new insight into relaxation dynamics and their relationship with local atomic structures of glasses.

Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD) simulations of thermal transport in a-SiO$_2$, we herein develop an accurate yet highly efficient machine-learned potential model that allowed us to generate a-SiO$_2$ samples closely resembling experimentally produced ones. Using the homogeneous nonequilibrium MD method and a proper quantum-statistical correction to the classical MD results, quantitative agreement with experiments is achieved for the thermal conductivities of bulk and 190 nm-thick a-SiO$_2$ films over a wide range of temperatures. To interrogate the thermal vibrations at different temperatures, we calculated the current correlation functions corresponding to the transverse acoustic (TA) and longitudinal acoustic (LA) collective vibrations. The results reveal that below the Ioffe-Regel crossover frequency, phonons as well-defined excitations, remain applicable in a-SiO$_2$ and play a predominant role at low temperatures, resulting in a temperature-dependent increase in thermal conductivity. In the high-temperature region, more phonons are excited, accompanied by a more intense liquid-like diffusion event. We attribute the temperature-independent thermal conductivity in the high-temperature range of a-SiO$_2$ to the collaborative involvement of excited phonon scattering and liquid-like diffusion in heat conduction. These findings provide physical insights into the thermal transport of a-SiO$_2$ and are expected to be applied to a vast range of amorphous materials.

Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport properties. Molecular dynamics (MD) simulations play an important role in characterizing the thermal transport properties of various materials. However, due to the complexity of the structures, it is difficult to construct accurate empirical interatomic potentials for reliable MD simulations of MOFs. To this end, we develop a set of accurate yet highly efficient machine-learned potentials for three typical MOFs, including MOF-5, HKUST-1, and ZIF-8, using the neuroevolution potential approach as implemented in the GPUMD package, and perform extensive MD simulations to study thermal transport in the three MOFs. Although the lattice thermal conductivity (LTC) values of the three MOFs are all predicted to be smaller than 1 $\rm{W/(m\ K)}$ at room temperature, the phonon mean free paths (MFPs) are found to reach the sub-micrometer scale in the low-frequency region. As a consequence, the apparent LTC only converges to the diffusive limit for micrometer single crystals, which means that the LTC is heavily reduced in nanocrystalline MOFs. The sub-micrometer phonon MFPs are also found to be correlated with a moderate temperature dependence of LTC between those in typical crystalline and amorphous materials. Both the large phonon MFPs and the moderate temperature dependence of LTC fundamentally change our understanding of thermal transport in MOFs.

This paper proposes a new metamaterial structure consisting of a periodically porous elastomer with pore coatings. This design enables us to engender finite deformation by a contactless load. As a case study, we apply thermal load to the pore coating and carry out a finite element analysis to probe instabilities and the associated phononic properties. It turns out that a novel buckling mode, preserving the nature of surface wrinkling in tubular structures, can be induced under a plane-strain setup, and a smaller size of the unit cell is attained compared to the counterpart of traditional buckled profile in soft porous elastomers. In particular, this buckling pattern is able to produce several bandgaps in different frequency ranges as the macroscopic mean strain increases. We further introduce a metallic core as local resonator, and the updated metamaterial allows a low-frequency bandgap, the bandgap width of which can be estimated by a simplified theoretical model. As more free parameters are involved in the structure, we perform a detailed parametric study to elucidate the influences of the modulus ratio between coating and matrix, the porosity, the core radius, and the macroscopic mean strain on the buckling initiation and the evolution of bandgap. Remarkably, a stiffer surface coating is prone to enhance the stability of the structure, which is contrary to existing results in film/substrate bilayers. It is expected that the current study could shed light on new insight into pattern formation and wave manipulation in porous elastomers.

Fivefold twins (5FTs), discovered nearly 200 years ago, are a common multiply twinned structure that usually dramatically deteriorate the thermal transport properties of nanomaterials. Here, we report the anomalous thermal conductivity ($\kappa$) in a novel fivefold twinned diamond nanowires (5FT-DNWs). The $\kappa$ of 5FT-DNWs is effectively enhanced by the defects of 5FT boundaries, and non-monotonically changes with the cross-sectional area ($\textit{S}$). Above the critical $\textit{S}$ = 7.1 nm$^{2}$, 5FT-DNWs show a constant value of $\kappa$, whereas below it, there appears a sharp increase in $\kappa$ with decreasing $\textit{S}$. More importantly, 5FT-DNWs with minimal $\textit{S}$ show a superior $\kappa$ over the bulk diamond. By confirming the Normal-process-dominated scattering event, it is demonstrated that the phonon hydrodynamic behavior plays a determinative role in abnormally high $\kappa$ of 5FT-DNWs with small $\textit{S}$. The super-transported phonon hydrodynamic phenomenon unveiled in the twinned diamond nanowires may provide a new route for pursuing highly thermally conductive nanomaterials.

The quest for nonmagnetic Weyl semimetals with high tunability of phase has remained a demanding challenge. As the symmetry breaking control parameter, the ferroelectric order can be steered to turn on/off the Weyl semimetals phase, adjust the band structures around the Fermi level, and enlarge/shrink the momentum separation of Weyl nodes which generate the Berry curvature as the emergent magnetic field. Here, we report the realization of a ferroelectric nonmagnetic Weyl semimetal based on indium doped Pb1 xSnxTe alloy where the underlying inversion symmetry as well as mirror symmetry is broken with the strength of ferroelectricity adjustable via tuning indium doping level and Sn/Pb ratio. The transverse thermoelectric effect, i.e., Nernst effect both for out of plane and in plane magnetic field geometry, is exploited as a Berry curvature sensitive experimental probe to manifest the generation of Berry curvature via the redistribution of Weyl nodes under magnetic fields. The results demonstrate a clean non-magnetic Weyl semimetal coupled with highly tunable ferroelectric order, providing an ideal platform for manipulating the Weyl fermions in nonmagnetic system.

The zero-dimensional (0D) metal halides comprise periodically distributed and isolated metal-halide polyhedra, which act as the smallest inorganic quantum systems and can accommodate quasi-localized Frenkel excitons. These excitons exhibit unique photophysics including broadband photon emission, huge Stokes shift, and long decay lifetime. The polyhedra can have different symmetries due to the coordination degree of the metal ions. Little is known about how the polyhedron type affects the characteristics of the 0D metal halide crystals. We synthesize and comparatively study three novel kinds of 0D organic-inorganic hybrid tin halide compounds. They are efficient light emitters with a highest quantum yield of 92.3%. Although they have the same compositional organic group, the most stable phases are composed of octahedra for the bromide and iodide but disphenoids (see-saw structures) for the chloride. They separately exhibit biexponential and monoexponential luminescence decays due to different symmetries (Ci group for octahedra and C2 group for disphenoids) and corresponding different electronic structures. The chloride has the largest absorption photon energy among the three halides, but it has the smallest emission photon energy. A model regarding the unoccupied energy band degeneracy is proposed based on the experiments and density functional theory calculations, which explains well the experimental phenomena and reveals the crucial role of polyhedron type in determining the optical properties of the 0D tin halide compounds.

The instability of metal halide perovskites upon exposure to moisture or heat strongly hampers their applications in optoelectronic devices. Here, we report the large-yield synthesis of highly water-resistant total-inorganic green luminescent CsPbBr3/CsPb2Br5 core/shell heteronanocrystals (HNCs) by developing an in situ phase transition approach. It is implemented via water-driven phase transition of the original monoclinic CsPbBr3 nanocrystal and the resultant tetragonal CsPb2Br5 nanoshell has small lattice mismatch with the CsPbBr3 core, which ensures formation of an epitaxial interface for the yielded CsPbBr3/CsPb2Br5 HNCs. These HNCs maintain nearly 100% of the original luminescence intensity after immersion in water for eleven months and the luminescence intensity drops only to 81.3% at 100 \degC. The transient luminescence spectroscopy and density functional theory calculation reveal that there are double radiative recombination channels in the core CsPbBr3 nanocrystal, and the electron potential barrier provided by the CsPb2Br5 nanoshell significantly improves the exciton recombination rate. A prototype quasi-white light-emitting device based on these robust CsPbBr3/CsPb2Br5 HNCs is realized, showing their strong competence in solid-state lighting and wide color-gamut displays.

Lanthanum (La), the first member of the rare-earth elements, recently aroused strong interest due to its unique superhydride with superconducting properties. Although there is much theoretical and experimental work about phase transitions and superconductivity in metallic La, we got a new body-centred tetragonal ($bct$) phase in metallic La with space group $I4/mmm$ at $190$ GPa exchanging from face-centered cubic ($fcc$) phase in previous work, which expanded the phase transition sequence. The $bct$ phase shows an abnormal packing way that turned to non-closed packing at high pressure. And more detailed properties of the new phase are discussed.

Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works. Silicon, sodium, and hydrogen are abundant elements inside the earth. Here, we use ab initio calculations to show that, at extreme conditions inside the earth, Na, Si, and H can form many hypervalent compounds that some of them can exist every close to ambient pressure, and surprisingly a previously unknown type of superionic state of $P\overline3m1 - $Na$_{2}$SiH$_{6}$ can form as well. Our work focused on new superionic state of Na$_{2}$SiH$_{6}$, and the results also reveal several different hypervalent Si-H anions discovered, which are different from individual SiH$_{5}^{\,-}$ and octahedral SiH$_{6}^{\,2-}$ in previous research of ternary alkali hypervalent silicon hydrides. Our work provides some advice on further investigations on potential ternary hydrides inside the earth.

Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions composed of hypervalent silicon with H ligands formed under high pressure. Our results reveal two new hypervalent anions: layered-SiH$_{5}^{-}$ and tricapped trigonal prismatic SiH$_{6}^{2-}$. These differ from octahedral SiH$_{6}^{2-}$ described in earlier studies. In addition, there are further hydrogen-rich structures Li$_{3}$SiH$_{10}$ and Li$_{2}$SiH$_{6+\delta}$ which may be stabilised at high pressure. Our work provides pointers to future investigations on hydrogen-rich materials.

This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to investigate the interactions of aluminum surfaces with pristine and defective graphene sheets. Classical molecular dynamics simulations were performed at temperatures of 300-900K to investigate the structural evolution of these interfaces. The results indicate that although the interfaces between Al and graphene are mostly weakly bonded, aluminum carbide can form under the right conditions, including the presence of vacancy defects in graphene, undercoordinated Al in surface regions with sharp boundaries, and at high temperatures. COMB3 potentials were further used to examine a new method to transfer graphene between Al surfaces as well as between Al and Cu surfaces by controlling the angle of the graphene between the two surfaces. The findings indicate that by controlling the peeling angles it is possible to transfer graphene without any damage from the surface having greater graphene/surface adhesion to another surface with less adhesion.

Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed heterostructures, critical to various applications in nanoelectronics, however, have not been thoroughly explored. Herein, we construct two configurations of multilayer in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructures (i.e. mixed heterostructures) via weak van der Waals (vdW) interactions and systematically investigate the dependence of their interfacial thermal conductance (ITC) on the number of layers using non-equilibrium molecular dynamics (NEMD) simulations. The computational results show that the ITC of two configurations of multilayer in-plane Gr/h-BN heterostructures (MIGHHs) decrease with increasing layer number n and both saturate at n = 3. And surprisingly, we find that the MIGHH is more advantageous to interfacial thermal transport than the monolayer in-plane Gr/h-BN heterostructure, which is in strong contrast to the commonly held notion that the multilayer structures of Gr and h-BN suppress the phonon transmission. The underlying physical mechanisms for these puzzling phenomena are probed through the analyses of heat flux, temperature jump, stress concentration factor, overlap of phonon vibrational spectra and phonon participation ratio. In particular, by changing the stacking angle of MIGHH, a higher ITC can be obtained due to the thermal rectification behavior. Furthermore, we find that the ITC in MIGHH can be well-regulated by controlling the coupling strength between layers. Our findings here are of significance for understanding the interfacial thermal transport behaviors of multilayer in-plane Gr/h-BN heterostructure, and are expected to attract extensive interest in exploring its new physics and applications.

We propose a method to create two-dimensional topological superconductors with a heterostructure of ferromagnet (FM), topological insulator (TI) thin film and superconductor, in which the two surfaces of the TI thin film are treated as a two-dimensional system. One of surfaces is superconducting due to proximity effect and the other feels an exchange field from the FM. We show that there is a topological phase with single chiral Majorana edge mode that exists in readily achievable parameter regions and does not require magnetization to be small. An experimental setup is proposed based on our model to uniquely determine the existence of Majorana chiral modes using a Josephson junction. Also, we show that multiple chiral Majorana edge modes may appear when unconventional superconductors are used.

In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing neutron powder diffraction experiments and magnetization measurements, we find that long-range magnetic order cannot be established in LiNixMnyCozO2 even at low temperature of 3 K. Remarkably, the frustration parameters of these compounds are estimated to be larger than 30, indicating the existence of strongly frustrated magnetic interactions between spins of TM ions. As frustration will inevitably give rise to lattice instability, the formation of Li/Ni exchange in LiNixMnyCozO2 will help to partially relieve the degeneracy of the frustrated magnetic lattice by forming a stable antiferromagnetic state in hexagonal sublattice with nonmagnetic ions located in centers of the hexagons. Moreover, Li/Ni exchange will introduce 180\deg superexchange interaction, which further relieves the magnetic frustration through bringing in new exchange paths. Thus, the variation of Li/Ni exchange ratio vs. TM mole fraction in LiNixMnyCozO2 with different compositions can be well understood and predicted in terms of magnetic frustration and superexchange interactions. This provides a unique viewpoint to study the Li/Ni ions exchange in layered Li(NixMnyCoz)O2 cathode materials.

ZrTe$_5$ has been of recent interest as a potential Dirac/Weyl semimetal material. Here, we report the results of experiments performed via in-situ 3D double-axis rotation to extract the full $4\pi$ solid angular dependence of the transport properties. A clear anomalous Hall effect (AHE) was detected for every sample, with no magnetic ordering observed in the system to the experimental sensitivity of torque magnetometry. Interestingly, the AHE takes large values when the magnetic field is rotated in-plane, with the values vanishing above $\sim 60$ K where the negative longitudinal magnetoresistance (LMR) also disappears. This suggests a close relation in their origins, which we attribute to Berry curvature generated by the Weyl nodes.

The picture of how a gap closes in a semiconductor has been radically transformed by topological concepts. Instead of the gap closing and immediately re-opening, topological arguments predict that, in the absence of inversion symmetry, a metallic phase protected by Weyl nodes persists over a finite interval of the tuning parameter (e.g. pressure $P$) . The gap re-appears when the Weyl nodes mutually annihilate. We report evidence that Pb$_{1-x}$Sn$_x$Te exhibits this topological metallic phase. Using pressure to tune the gap, we have tracked the nucleation of a Fermi surface droplet that rapidly grows in volume with $P$. In the metallic state we observe a large Berry curvature which dominates the Hall effect. Moreover, a giant negative magnetoresistance is observed in the insulating side of phase boundaries, in accord with \emphab initio calculations. The results confirm the existence of a topological metallic phase over a finite pressure interval.

Dirac and Weyl semimetals display a host of novel properties. In Cd$_3$As$_2$, the Dirac nodes lead to a protection mechanism that strongly suppresses backscattering in zero magnetic field, resulting in ultrahigh mobility ($\sim$ 10$^7$ cm$^2$ V$^{-1}$ s$^{-1}$). In applied magnetic field, an anomalous Nernst effect is predicted to arise from the Berry curvature associated with the Weyl nodes. We report observation of a large anomalous Nernst effect in Cd$_3$As$_2$. Both the anomalous Nernst signal and transport relaxation time $\tau_{tr}$ begin to increase rapidly at $\sim$ 50 K. This suggests a close relation between the protection mechanism and the anomalous Nernst effect. In a field, the quantum oscillations of bulk states display a beating effect, suggesting that the Dirac nodes split into Weyl states, allowing the Berry curvature to be observed as an anomalous Nernst effect.

An extreme magnetoresistance (XMR) has recently been observed in several non-magnetic semimetals. Increasing experimental and theoretical evidence indicates that the XMR can be driven by either topological protection or electron-hole compensation. Here, by investigating the electronic structure of a XMR material, YSb, we present spectroscopic evidence for a special case which lacks topological protection and perfect electron-hole compensation. Further investigations reveal that a cooperative action of a substantial difference between electron and hole mobility and a moderate carrier compensation might contribute to the XMR in YSb.

Electrons in the pyrochore iridates experience a large interaction energy in addition to a strong spin-orbit interaction. Both features make the iridates promising for realizing novel states such as the Topological Mott Insulator. The pyrochlore iridate Eu$_2$Ir$_2$O$_7$ shows a metal-insulator transition at $T_N \sim$ 120 K below which a magnetically ordered state develops. Using torque magnetometry, we uncover a highly unusual magnetic response. A magnetic field $\bf H$ applied in its $a$-$b$ plane produces a nonlinear magnetization $M_\perp$ orthogonal to the plane. $M_\perp$ displays a $d$-wave field-angle pattern consistent with octupolar order, with a handedness dictated by field cooling, leading to symmetry breaking of the chirality $\omega$. A surprise is that the lobe orientation of the $d$-wave pattern is sensitive to the direction of the field when the sample is field-cooled below $T_N$, suggestive of an additional order parameter $\eta$ already present at 300 K.

A long-standing issue in topological insulator research has been to find a material that provides an ideal platform for characterizing topological surface states without interference from bulk electronic states and can reliably be fabricated as bulk crystals. This material would be a bulk insulator, have a surface state Dirac point energy well isolated from the bulk valence and conduction bands, have high surface state electronic mobility, and be growable as large, high quality bulk single crystals. Here we show that this major materials obstacle in the field is overcome by crystals of lightly Sn-doped Bi1.1Sb0.9Te2S (Sn-BSTS) grown by the Vertical Bridgeman method, which we characterize here via angle-resolved photoemission spectroscopy, scanning tunneling microscopy, transport studies of the bulk and surface states, and X-ray diffraction and Raman scattering. We present this new material as a bulk topological insulator that can be reliably grown and studied in many laboratories around the world.

In this talk, we describe recent experimental progress in detecting the chiral anomaly in the Dirac semimetal Na$_3$Bi in the presence of a magnetic field. The chiral anomaly, which plays a fundamental role in chiral gauge theories, was predicted to be observable in crystals by Nielsen and Ninomiya in 1983 [1]. Theoretical progress in identifying and investigating Dirac and Weyl semimetals has revived strong interest in this issue [2-6]. In the Dirac semimetal, the breaking of time-reversal symmetry by a magnetic field $\bf B$ splits each Dirac node into two chiral Weyl nodes. If an electric field $\bf E$ is applied parallel to $\bf B$, charge is predicted to flow between the Weyl nodes. We report the observation in the Dirac semimetal Na$_3$Bi of a novel, negative and highly anisotropic magnetoresistance (MR). We show that the enhanced conductivity has the form of a narrowly defined plume that can be steered by the applied field. The novel MR is acutely sensitive to deviations of $\bf B$ from $\bf E$, a feature incompatible with conventional transport. The locking of the current plume to the field appears to be a defining signature of the chiral anomaly.

Na3Bi is a Dirac semimetal with protected nodes that may be sensitive to the breaking of time-reversal invariance in a magnetic field B. We report experiments which reveal that both the conductivity and resistivity tensors exhibit robust anomalies in B. The resistivity rho?xx is B-linear up to 35 T, while the Hall angle exhibits an unusual profile approaching a step-function. The conductivities ?sigmaxx and sigma?xy share identical power-law dependences at large B. We propose that these significant deviations from conventional transport result from an unusual sensitivity of the transport lifetime to B. Comparison with Cd3As2 is made.

High quality hexagon plate-like Na3Bi crystals with large (001) plane surfaces were grown from a molten Na flux. The freshly cleaved crystals were analyzed by low temperature scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES), allowing for the characterization of the three-dimensional (3D) Dirac semimetal (TDS) behavior and the observation of the topological surface states. Landau levels (LL) were observed, and the energy-momentum relations exhibited a linear dispersion relationship, characteristic of the 3D TDS nature of Na3Bi. In transport measurements on Na3Bi crystals the linear magnetoresistance and Shubnikov-de Haas (SdH) quantum oscillations are observed for the first time.

3D Dirac semi-metals (DSMs) are materials that have massless Dirac electrons and exhibit exotic physical properties It has been suggested that structurally distorting a DSM can create a Topological Insulator (TI), but this has not yet been experimentally verified. Furthermore, quasiparticle excitations known as Majorana Fermions have been theoretically proposed to exist in materials that exhibit superconductivity and topological surface states. Here we show that the cubic Laves phase Au$_2$Pb has a bulk Dirac cone above 100 K that gaps out upon cooling at a structural phase transition to create a topologically non trivial phase that superconducts below 1.2 K. The nontrivial Z$_2$ = -1 invariant in the low temperature phase indicates that Au$_2$Pb in its superconducting state must have topological surface states. These characteristics make Au$_2$Pb a unique platform for studying the transition between bulk Dirac electrons and topological surface states as well as studying the interaction of superconductivity with topological surface states.

The transverse Ising magnet Hamiltonian describing the Ising chain in a transverse magnetic field is the archetypal example of a system that undergoes a transition at a quantum critical point (QCP). The columbite CoNb$_2$O$_6$ is the closest realization of the transverse Ising magnet found to date. At low temperatures, neutron diffraction has observed a set of discrete collective spin modes near the QCP. We ask if there are low-lying spin excitations distinct from these relatively high energy modes. Using the heat capacity, we show that a significant band of gapless spin excitations exists. At the QCP, their spin entropy rises to a prominent peak that accounts for 30$\%$ of the total spin degrees of freedom. In a narrow field interval below the QCP, the gapless excitations display a fermion-like, temperature-linear heat capacity below 1 K. These novel gapless modes are the main spin excitations participating in, and affected, by the quantum transition.

Dirac semimetals and Weyl semimetals are 3D analogs of graphene in which crystalline symmetry protects the nodes against gap formation [1-3]. Na$_3$Bi and Cd$_3$As$_2$ were predicted to be Dirac semimetals [4,5], and recently confirmed to be so by photoemission [6-8]. Several novel transport properties in a magnetic field $\bf H$ have been proposed for Dirac semimetals [2,9-11]. Here we report an interesting property in Cd$_3$As$_2$ that was unpredicted, namely a remarkable protection mechanism that strongly suppresses back-scattering in zero $\bf H$. In single crystals, the protection results in a very high mobility that exceeds $>10^7$ cm$^2$/Vs below 4 K. Suppression of backscattering results in a transport lifetime 10$^4\times$ longer than the quantum lifetime. The lifting of this protection by $\bf H$ leads to an unusual giant $\bf H$-linear magnetoresistance that violates Kohler's rule. We discuss how this may relate to changes to the Fermi surface induced by $\bf H$.

Resistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat \gamma, the ∆Cp/\gammaTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJmol-1K-2, 0.78, and 140 K respectively. The calculated electron-phonon coupling constant (\lambdaep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence length are found to be 250 Oe and 115 nm, respectively. Electronic structure calculations show NaBi to be a good metal, in agreement with the experiments; the px and py orbitals of Bi dominate the electronic states at the Fermi Energy.

Strong evidence for charge-density correlation in the underdoped phase of the cuprate YBa2Cu3Oy was obtained by nuclear magnetic resonance (NMR) and resonant x-ray scatter- ing. The fluctuations were found to be enhanced in strong magnetic fields. Recently, 3D (three dimensional) charge-density wave (CDW) formation with long-range order (LRO) was observed by x-ray diffraction in H >15 T. To elucidate how the CDW transition impacts the pair condensate, we have used torque magnetization to 45 T and thermal conductivity Kxx to construct the magnetic phase diagram in untwinned crystals with hole density p = 0.11. We show that the 3D CDW transitions appear as sharp features in the susceptibility and K?xx at the fields HK and Hp, which define phase boundaries in agreement with spectroscopic techniques. From measurements of the melting field Hm(T) of the vortex solid, we obtain evidence for two vortex solid states below 8 K. At 0.5 K, the pair condensate appears to adjust to the 3D CDW by a sharp transition at 24 T between two vortex solids with very different shear moduli. At even higher H (42 T) the second vortex solid melts to a vortex liquid which survives to fields well above 45 T. de Haas-van Alphen oscillations appear at fields 24-28 T, below the lower bound for the upper critical field Hc2.

The lead chalcogenides (Pb,Sn)Te and (Pb,Sn)Se are the first examples of topological crystalline insulators (TCI) predicted \citeFu,Hsieh (and confirmed \citeHasan,Story,Takahashi) to display topological surface Dirac states (SDS) that are protected by mirror symmetry. A starting premise \citeHsieh is that the SDS arise from bulk states describable as massive Dirac states \citeWallis,Svane, but this assumption is untested. Here we show that the thermoelectric response of the bulk states display features specific to the Dirac spectrum. We show that, in the quantum limit, the lowest Landau Level (LL) is singly spin-degenerate, whereas higher levels are doubly degenerate. The abrupt change in spin degeneracy leads to a large step-decrease in the thermopower $S_{xx}$. In the lowest LL, $S_{xx}$ displays a striking linear increase vs. magnetic field. In addition, the Nernst signal undergoes an anomalous sign change when the bulk gap inverts at 180 K.

In order to unravel a role of doping in the iron-based superconductors, we investigated the in-plane resistivity for BaFe$_2$As$_2$ doped at either of the three different lattice sites, Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, BaFe$_2$(As$_{1-x}$P$_x$)$_2$, and Ba$_{1-x}$K$_x$Fe$_2$As$_2$, focusing on the doping effect in the low-temperature antiferromagnetic/orthorhombic (AFO) phase. A major role of doping in the high-temperature paramagnetic/tetragonal (PT) phase is known to change the Fermi surface by supplying charge carriers or by exerting chemical pressure. In the AFO phase, we found a clear correlation between the magnitude of residual resistivity and resistivity anisotropy. This indicates that the resistivity anisotropy originates from the anisotropic impurity scattering from dopant atoms. The magnitude of residual resistivity is also found to be a parameter controlling the suppression rate of AFO ordering temperature $T_s$. Therefore, the dominant role of doping in the AFO phase is to introduce disorder to the system, distinct from that in the PT phase.

We investigated the in-plane resistivity anisotropy for underdoped Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ single crystals with improved quality. We demonstrate that the anisotropy in resistivity in the magnetostructural ordered phase arises from the anisotropy in the residual component which increases in proportion to the Co concentration $x$. This gives evidence that the anisotropy originates from the impurity scattering by Co atoms substituted for the Fe sites, rather than so far proposed mechanism such as the anisotropy of Fermi velocities of reconstructed Fermi surface pockets. As doping proceeds to the paramagnetic-tetragonal phase, a Co impurity transforms to a weak and isotropic scattering center.

We investigated the transport properties of BaFe$_2$As$_2$ single crystals before and after annealing with BaAs powder. The annealing remarkably improves transport properties, in particular the magnitude of residual resistivity which decreases by a factor of more than 10. From the resistivity measurement on detwinned crystals we found that the anisotropy of the in-plane resistivity is remarkably diminished after annealing, indicative of dominant contributions to the charge transport from the carriers with isotropic and high mobility below magnetostructural transition temperature $T_{\rm s}$ and the absence of nematic state above $T_{\rm s}$. We found that the Hall resistivity shows strong non-linearity against magnetic field and the magnetoresistance becomes very large at low temperatures. These results give evidence for the manifestation of multiple carriers with distinct characters in the ordered phase below $T_{\rm s}$. By analyzing the magnetic field dependences, we found that at least three carriers equally contribute to the charge transport in the ordered phase, which is in good agreement with the results of recent quantum oscillation measurements.

An ordered phase showing remarkable electronic anisotropy in proximity to the superconducting phase is now a hot issue in the field of high-transition-temperature superconductivity. As in the case of copper oxides, superconductivity in iron arsenides competes or coexists with such an ordered phase. Undoped and underdoped iron arsenides have a magnetostructural ordered phase exhibiting stripe-like antiferromagnetic spin order accompanied by an orthorhombic lattice distortion; both the spin order and lattice distortion break the tetragonal symmetry of crystals of these compounds. In this ordered state, anisotropy of in-plane electrical resistivity is anomalous and difficult to attribute simply to the spin order and/or the lattice distortion. Here, we present the anisotropic optical spectra measured on detwinned BaFe2As2 crystals with light polarization parallel to the Fe planes. Pronounced anisotropy is observed in the spectra, persisting up to an unexpectedly high photon energy of about 2 eV. Such anisotropy arises from an anisotropic energy gap opening below and slightly above the onset of the order. Detailed analysis of the optical spectra reveals an unprecedented electronic state in the ordered phase.

We show that the Fermi surface (FS) in the antiferromagnetic phase of BaFe$_2$As$_2$ is composed of one hole and two electron pockets, all of which are three dimensional and closed, in sharp contrast to the FS observed by angle-resolved photoemission spectroscopy. Considerations on the carrier compensation and Sommerfeld coefficient rule out existence of unobserved FS pockets of significant sizes. A standard band structure calculation reasonably accounts for the observed FS, despite the overestimated ordered moment. The mass enhancement, the ratio of the effective mass to the band mass, is 2--3.

A thin fiber or sheet curled into a circular container has a detached region whose shape and force ratios are independent of material properties and container radius. We compute this shape and compare it with experiments. The discrete forces acting at either end of the detached region have a ratio that depends only on the length of the fiber or sheet relative to the circle radius. We calculate this force ratio in three regimes of circle radius.

In this paper we examine numerically the properties, especially the scaling properties, of an isolated crescent singularity similar to that of a developable cone. The desired isolated crescent region is produced by applying six potential forces to an elastic sheet in a controlled way, for which no central pushing force is required. Two types of length scales of the crescent are identified and shown to scale differently with the thickness and the separation of potentials. It is found that in one direction, the width of the crescent scales with both thickness and separation to the 1/2 power. In the other direction, the radius of curvature of the crescent scales with thickness to the 1/3 power and separation to the 2/3 power, in agreement with previous observation for the crescent size of a developable cone. We expect our findings of the double features of the crescent singularity to have importance in understanding the puzzling scaling behavior of the crescent.

In this paper we report numerically observed spontaneous vanishing of mean curvature on a developable cone made by pushing a thin elastic sheet into a circular container. We show that this feature is independent of thickness of the sheet, the supporting radius and the amount of deflection. Several variants of developable cone are studied to examine the necessary conditions that lead to the vanishing of mean curvature. It is found that the presence of appropriate amount of radial stress is necessary. The developable cone geometry somehow produces the right amount of radial stress to induce just enough radial curvature to cancel the conical azimuthal curvature. In addition, the circular symmetry of supporting container edge plays an important role. With an elliptical supporting edge, the radial curvature overcompensates the azimuthal curvature near the minor axis and undercompensates near the major axis. Our numerical finding is verified by a crude experiment using a reflective plastic sheet. We expect this finding to have broad importance in describing the general geometrical properties of forced crumpling of thin sheets.

We examine the crescent singularity of a developable cone in a setting similar to that studied by Cerda et al [Nature 401, 46 (1999)]. Stretching is localized in a core region near the pushing tip and bending dominates the outer region. Two types of stresses in the outer region are identified and shown to scale differently with the distance to the tip. Energies of the d-cone are estimated and the conditions for the scaling of core region size R_c are discussed. Tests of the pushing force equation and direct geometrical measurements provide numerical evidence that core size scales as R_c ~ h^1/3 R^2/3, where h is the thickness of sheet and R is the supporting container radius, in agreement with the proposition of Cerda et al. We give arguments that this observed scaling law should not represent the asymptotic behavior. Other properties are also studied and tested numerically, consistent with our analysis.