The elusive structure of compressed, melt-quenched ${\mathrm{As}}_2{\mathrm{Se}}_3$ was studied in both its liquid and amorphous form up to $4.4$ and 30 GPa, respectively, by means of x-ray absorption spectroscopy and diffraction. The evolution of the short-range structure is studied by As and Se multiple $K$-edge extended x-ray absorption fine structure (EXAFS) refinement, while changes in intermediate-range ordering are revealed by x-ray diffraction and near-edge structures. In the liquid, at the nearest-neighbor length scales, a gradual disordering and slight elongation of the As-Se average distances is observed, preserving the local coordination upon increasing pressure, whereas substantial compression and disordering are observed at intermediate distances. Similarly, in the amorphous form we found a progressive slight elongation and disordering of the first-neighbor As-Se average distance $R$ (from $\sim 2.42$ to $2.44$ Å) and bond variance ${\sigma }^2$ (from $\sim 0.004$ to $0.008$ Å${}^2$) upon increasing pressures up to 30 GPa. On the other hand, gradual shortening of the second and farther neighbor distances, more evident below 15 GPa, are compatible with data analysis. No sign of crystallization and gradual metallization are observed for amorphous a-${\mathrm{As}}_2{\mathrm{Se}}_3$ up to 30 GPa. The emerging picture for the structure evolution under high pressures is a compaction mechanism involving mainly changes at intermediate distances, weakly affecting the first-neighbor bonding character.

Occurrence of the topological Anderson insulator (TAI) in a HgTe quantum well suggests that when time-reversal symmetry (TRS) is maintained, the pertinent topological phase transition, marked by re-entrant $2e^2/h$ quantized conductance contributed by helical edge states, is driven by disorder. Here we show that when TRS is broken, the physics of the TAI becomes even richer. The pattern of longitudinal conductance and nonequilibrium local current distribution displays novel TAI phases characterized by nonzero Chern numbers, indicating the occurrence of multiple chiral edge modes. Tuning either disorder or Fermi energy (in both topologically trivial and nontrivial phases), drives transitions between these distinct TAI phases, characterized by jumps of the quantized conductance from 0 to $e^2/h$ and from $e^2/h$ to $2e^2/h$. An effective medium theory based on the Born approximation yields an accurate description of different TAI phases in parameter space.

We present an in-depth study of the magnetic properties of the spin-1 antiferromagnet 6HB-${\mathrm{Ba}}_3{\mathrm{NiSb}}_2{\mathrm{O}}_9$. $\mu \mathrm{SR}$ measurements demonstrate that this material shows no static magnetism down to temperatures as low as 20 mK, making it a likely candidate for a quantum spin liquid state. ${}^{121}\mathrm{Sb}$ NMR shift measurements show that the local, intrinsic susceptibility levels off at temperatures below $\sim 60$ K. The NMR spin-lattice relaxation rate $1/T_1$ is essentially constant in temperature and the muon relaxation rate exhibits a low-temperature relaxation plateau, all indications of gapless spin excitations. Our local probe measurements are discussed in the context of several theories proposed for this material.

We show the possibility of long-range ferrimagnetic ordering with a saturation magnetization of $\sim 1{\mu }_B$ per spin for arbitrarily low concentration of magnetic impurities in semiconductors, provided that the impurities form a superstructure satisfying the conditions of the Lieb-Mattis theorem. Explicit examples of such superstructures are given for the wurtzite lattice, and the temperature of ferrimagnetic transition is estimated from a high-temperature expansion. Exact diagonalization studies show that small fragments of the structure exhibit enhanced magnetic response and isotropic superparamagnetism at low temperatures. A quantum transition in a high magnetic field is considered and similar superstructures in cubic semiconductors are discussed as well.

Crossed magnetic responses between spin and orbital angular momentum are studied in time-reversal-symmetric topological insulators. Due to spin-orbit coupling in the quantum spin Hall systems and three-dimensional topological insulators, the magnetic susceptibility has crossed (intersectional) components between the spin and orbital parts of magnetism. In this study, the crossed susceptibility for the orbital magnetization is studied in two- and three-dimensional topological insulator models, in which an external magnetic field interacts with the electron spin by Zeeman coupling via distinct $g$ factors for conduction and valence energy bands. The crossed susceptibility in two-dimensional quantum spin Hall insulators shows a quantized signature of the ${\mathbb{Z}}_2$ topological phase in response to Zeeman coupling via an averaged $g$ factor, and the quantization persists even when ${\sigma }^z$ conservation of electrons is broken by a tilted magnetic field. The bulk orbital magnetization is interpreted by the persistent edge current attributed to the chiral anomaly at the (1+1)-dimensional boundary. In three-dimensional topological insulators, we found that the crossed susceptibility is proportional to the difference of $g$ factors of conduction and valence electrons, which is qualitatively different from the two-dimensional case. Steep changes of the crossed susceptibility in three dimensions at the phase transition points are explained by the surface Dirac fermion theory. Finally, dependence of the crossed susceptibility on $g$ factors in two- and three-dimensional cases is discussed from the viewpoint of time-reversal and particle-hole symmetries.

A spin-rotational-invariant approach to the spin-fluctuation theory of itinerant-electron magnetism is proposed and evaluated in the framework of a $d$-band model Hamiltonian including intra-atomic exchange interactions $J$ and the coupling to a local magnetic field $B$. Using a vector-field Hubbard-Stratonovich transformation, we obtain a static approximation to the density matrix operator from which the equilibrium properties are directly derived. The method is applied to a single-site model taking Fe as a representative example. Exact and approximate analytical results are given for the local magnetic moments, their longitudinal and transversal components, the field-induced magnetizations, entropy, and heat capacity. Goals and limitations of various approximations are discussed as a function of $J,B$, and temperature. The quantum-mechanical origin of some important drawbacks found in previous vector-field static approaches is identified. The significant improvements achieved with the static density operator are demonstrated.

Many grain boundaries (GBs) in crystalline materials develop highly disordered, liquidlike structures at high temperatures. In alloys, this premelting effect can be fueled by solute segregation and can occur at lower temperatures than in single-component systems. A premelted GB can be modeled by a thin liquid layer located between two solid-liquid interfaces interacting by a disjoining potential. We propose a single analytical form of the disjoining potential describing repulsive, attractive, and intermediate interactions. The potential predicts a variety of premelting scenarios, including thin-to-thick phase transitions. The potential is verified by atomistic computer simulations of premelting in three different GBs in Cu-Ag alloys employing a Monte Carlo technique with an embedded atom potential. The disjoining potential has been extracted from the simulations by analyzing GB width fluctuations. The simulations confirm all shapes of the disjoining potential predicted by the analytical model. One of the GBs was found to switch back and forth between two (thin and thick) states, confirming the existence of thin-to-thick phase transformations in this system. The proposed disjoining potential also predicts the possibility of a cascade of thin-to-thick transitions caused by compositional oscillations (patterning) near solid-liquid interfaces.

Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. By using angle-dispersive x-ray diffraction, the compounds ${\mathrm{Bi}}_4{\mathrm{Te}}_5$, BiTe, and ${\mathrm{Bi}}_2\mathrm{Te}$ were observed to form alloys with the disordered body-centered cubic (bcc) crystal structure upon compression to above 14–19 GPa at room temperature. The BiTe and ${\mathrm{Bi}}_2\mathrm{Te}$ alloys and the previously discovered high-pressure alloys of ${\mathrm{Bi}}_2{\mathrm{Te}}_3$ and ${\mathrm{Bi}}_4{\mathrm{Te}}_3$ were all found to show atomic ordering after gentle annealing at very moderate temperatures of $\sim 100{}^{\circ }\mathrm{C}$. Upon annealing, BiTe transforms from bcc to the B2 (CsCl) crystal-structure type, and the other phases adopt semi-disordered variants thereof, featuring substitutional disorder on one of the two crystallographic sites. The transition pressures and atomic volumes of the alloy phases show systematic variations across the ${\mathrm{Bi}}_m{\mathrm{Te}}_n$ series including the end members Bi and Te. First-principles calculations were performed to characterize the electronic structure and chemical bonding properties of B2-type BiTe and to identify the driving forces of the ordering transition. The calculated Fermi surface of B2-type BiTe has an intricate structure and is predicted to undergo three topological changes between 20 and 60 GPa.

Damping, representing the loss of magnetic energy from the electrons to the lattice through the spin-orbit interaction, is calculated for Co/Pt and Co/Pd superlattices grown along the (001), (111), and (011) orientations. The damping consists of two contributions: interfacial and, usually, bulk. The interfacial damping shows dependence on the superlattice orientation. The origin of the interfacial damping is due to both the distorted electronic states at the interface and the spin-orbit interaction in the weakly polarized nonmagnetic Pt/Pd layers deposited on Co layers. The density of states around the Fermi level provides the spin-flip channels and closely correlates with the damping value. The damping shows asymmetry in the two transverse directions of the spin for spins at most angles. The damping for out-of-plane magnetization can be as much as 1.7 times larger than that of in-plane magnetization.

The spin torque in magnetic tunnel junctions possesses two components that both depend on the applied voltage. Here, we develop a method for the accurate extraction of this bias dependence from experiments over large voltage ranges. We study several junctions with different magnetic layer structures of the top electrode. Our results obtained on junctions with symmetric CoFeB electrodes agree well with theoretical calculations. The bias dependences of asymmetric samples, with top electrodes containing NiFe, however, are twisted compared to the quadratic form generally assumed. Our measurements reveal the complexity of spin-torque mechanisms at large bias.

Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic moment with respect to the cluster size and how competing interactions contribute to the quenching of orbital magnetism. We investigate here different theoretical methods to calculate the spin and orbital moments of Co clusters, and assess the performances of the methods in comparison with experiments. It is shown that density-functional theory in conventional local density or generalized gradient approximations, or even with a hybrid functional, severely underestimates the orbital moment. As natural extensions/corrections, we considered the orbital polarization correction, the LDA+$U$ approximation as well as the LDA+DMFT method. Our theory shows that of the considered methods, only the LDA+DMFT method provides orbital moments in agreement with experiment, thus emphasizing the importance of dynamic correlations effects for determining fundamental magnetic properties of magnets in the nanosize regime.

The so-called Arrott plot, which consists in plotting $H/M$ against $M^2$, with $H$ the applied magnetic field and $M$ the magnetization, is used to extract valuable information in second-order magnetic phase transitions. Besides, it is widely accepted that a negative slope in the Arrott plot is indicative of a first-order magnetic transition. This is known as the Banerjee criterion. In consequence, the zero-field transition temperature $T^{*}$ is reported as the characteristic first-order transition temperature. By carefully analyzing the mean-field Landau model used for studying first-order magnetic transitions, we show in this work that $T^{*}$ corresponds in fact to a triple point where three first-order lines meet. More importantly, this analysis reveals the existence of two symmetrical second-order critical points at finite magnetic field $(T_c,\pm H_c)$. We then show that a modified Arrott plot can be used to obtain information about these second-order critical points. To support this idea we analyze experimental data on ${\mathrm{La}}_{2/3}{\mathrm{Ca}}_{1/3}{\mathrm{MnO}}_3$ and discuss an estimate for the location of the triple point and the second-order critical points.

We study the spin-1/2 Heisenberg antiferromagnet on a bilayer honeycomb lattice including interlayer frustration. Using a set of complementary approaches, namely, Schwinger bosons, dimer series expansion, bond operators, and exact diagonalization, we map out the quantum phase diagram. Analyzing ground-state energies and elementary excitation spectra, we find four distinct phases, corresponding to three collinear magnetic long-range ordered states, and one quantum disordered interlayer dimer phase. We detail that the latter phase is adiabatically connected to an exact singlet product ground state of the bilayer, which exists along a line of maximum interlayer frustration. The order within the remaining three phases will be clarified.

We study systems that are close to or within the many-body localized (MBL) regime and are driven by a strong electric field. In the ergodic regime, the disorder extends the applicability of the equilibrium linear-response theory to stronger drivings, whereas the response of the MBL systems is very distinctive, revealing currents with damped oscillations. The oscillation frequency is independent of driving and the damping is not due to heating but rather due to dephasing. The details of damping depend on the system's history reflecting the nonergodicity of the MBL phase, while the frequency of the oscillations remains a robust hallmark of localization. Our results suggest that another distinctive characteristic of the driven MBL phase is also a logarithmic increase of the energy and the polarization with time.

We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene–hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states. These transferable interlayer coupling models can be applied to investigate the physics of bilayers with arbitrary translations and twists. The functional form, in addition to the dependence on the distance, includes the angular dependence that results from higher angular momentum components in the Wannier $p_z$ orbitals. We demonstrate the capabilities of the method by applying it to a rotated graphene bilayer, which produces the analytically predicted renormalization of the Fermi velocity, Van Hove singularities in the density of states, and moiré pattern of the electronic localization at small twist angles. We further extend the theory to obtain the effective couplings by integrating out neighboring layers. This approach is instrumental for the design of van der Walls heterostructures with desirable electronic features and transport properties and for the derivation of low-energy theories for graphene stacks, including proximity effects from other layers.

We study the quasiparticle properties of two-dimensional massless Dirac fermions when the many-body states possess a finite momentum density in the clean limit. The lack of Galilean invariance endows the many-body states at finite momentum density with qualitative differences from those of the system at rest. At finite carrier densities we demonstrate the appearance of a current-induced distortion of the pseudospin texture in momentum space that can be viewed as a drag of the Dirac point and the origin of which lies entirely in electron-electron interactions. We discuss the potential observation of this effect in graphene.

We discover a pair of stable three-dimensional (3D) Dirac points, a 3D photonic analog of graphene, in all-dielectric photonic crystals using structures commensurate with nanofabrication for visible-frequency photonic applications. The Dirac points carry nontrivial $Z_2$ topology and emerge for a large range of material parameters in hollow cylinder hexagonal photonic crystals. From Kramers theorem and group theory, we find that only the $C_6$ symmetry leads to point group symmetry stabilized Dirac points in 3D all-dielectric photonic crystals. The Dirac points are characterized using $\vec{k}·\vec{P}$ theory for photonic bands in combination with symmetry analysis. Breaking inversion symmetry splits the Dirac points into Weyl points. The physical properties and experimental consequences of Dirac points are also studied. The Dirac points are found to be robust against parameter tuning and weak disorders.