The theoretical formulation and numerical evaluation of the vertex corrections in multiorbital techniques of theories of electronic properties of random alloys are analyzed. It is shown that current approaches to static transport properties within the so-called conserving approximations lead to the inversion of a singular matrix as a direct consequence of the Ward identity relating the vertex corrections to one-particle self-energies. We propose a simple removal of the singularity for quantities (operators) with vanishing average values for electron states at the Fermi energy, such as the velocity or the spin torque; the proposed scheme is worked out in detail in the self-consistent Born approximation and the coherent-potential approximation. Applications involve calculations of the residual resistivity for various random alloys, including spin-polarized and relativistic systems, treated on an ab initio level, with particular attention paid to the role of different symmetries (inversion of space and time).

By combining the tetrahedron method with the cluster perturbation theory (CPT), we present an accurate method to numerically calculate the density of states of interacting fermions without introducing the Lorentzian broadening parameter $\eta$ or the numerical extrapolation of $\eta \to 0$. The method is conceptually based on the notion of the effective single-particle Hamiltonian which can be subtracted in the Lehmann representation of the single-particle Green's function within the CPT. Indeed, we show the general correspondence between the self-energy and the effective single-particle Hamiltonian which describes exactly the single-particle excitation energies of interacting fermions. The detailed formalism is provided for two-dimensional multiorbital systems and a benchmark calculation is performed for the two-dimensional single-band Hubbard model. The method can be adapted straightforwardly to symmetry-broken states, three-dimensional systems, and finite-temperature calculations.

We demonstrate the angular selection of incident electromagnetic waves using photonic crystals (PCs) composed of a square lattice of dielectric rods which exhibit position-varying Dirac conical dispersion at the Brillouin zone boundary. At the frequency of the Dirac point, the transmittance can reach unity at a particular incident angle associated with the Dirac dispersion, while for all other incident angles the waves are reflected due to the existence of a directional photonic band gap. By changing the size of the dielectric rods, the position of the Dirac point at the Brillouin zone boundary is variable, which makes the unity transmission angle customizable. Interestingly, we show that such a scheme of angular selection is almost independent of the refractive index of the background medium, as long as it is not too large so that a diffraction effect emerges. By investigating the PC being sandwiched by two different types of media, we find it actually acts as an optical 0 or $\pi$ phase modulator at that particular incident angle. By attaching a metasurface to the PC, angular selection in the reflection geometry can also be achieved. Our work establishes a systematic and efficient method to achieve angular selection of arbitrary incident waves based on Dirac dispersions.

Structural fluctuation in ${\mathrm{Ba}}_3{\mathrm{CuSb}}_2{\mathrm{O}}_9$, which is proposed to exhibit a spin-orbital entangled state, has been studied by diffuse x-ray scattering, x-ray fluorescence holography, and inelastic x-ray scattering. Two kinds of spatial fluctuations are observed: temperature-independent and temperature-dependent ones. The former is related to Cu/Sb arrangement. The short-range chemical correlation in ${\mathrm{Ba}}_3{\mathrm{CuSb}}_2{\mathrm{O}}_9$ is honeycomblike, whereas the correlation length is as short as the diameter of the honeycomb unit. The temperature variation of ferro- and antiferro-orbital correlations is extracted from Huang scattering intensity distributions. Both of these correlations increase with decreasing temperature down to 60 K, which corresponds to the energy of magnetic interaction of ${\mathrm{Ba}}_3{\mathrm{CuSb}}_2{\mathrm{O}}_9$. A wide distribution of the characteristic time scale of the orbital motion is proposed from the spatial fluctuation of the ionic arrangement in ${\mathrm{Ba}}_3{\mathrm{CuSb}}_2{\mathrm{O}}_9$.

We analyze theoretically the Coulomb scattering processes of highly excited excitons in the direct-band-gap semiconductor quantum wells. We find that contrary to the interaction of ground-state excitons, the electron and hole exchange interaction between excited excitons has an attractive character both for $s$- and $p$-type two-dimensional (2D) excitons. Moreover, we show that similar to the three-dimensional highly excited excitons, the direct interaction of 2D Rydberg excitons exhibits van der Waals–type long-range interaction. The results predict the linear growth of the absolute value of exchange interaction strength with an exciton principal quantum number and point the way towards enhancement of optical nonlinearity in 2D excitonic systems.

In-plane heterostructures of two-dimensional (2D) materials form interface misfit dislocations to relieve lattice mismatch strain, much like heterostructures of 3D materials. Here, using graphene-hexagonal boron nitride (h-BN) as a model system, we consider interface misfit dislocations in 2D lateral heterostructures resting on a flat support layer that prevents out-of-plane deformation. Using an accurate empirical interatomic potential, we carry out a rigorous energetic analysis of the graphene/h-BN interface with 5-7 or 8-6 dislocation cores. We define and extract critical thicknesses for the formation of an interface misfit dislocation in the heterostructure, for the limiting cases when the h-BN or graphene domains are significantly different in size (equivalent to the classic 3D thin film critical thickness problem), and the intermediate case, where the h-BN and graphene domains are of comparable size (equivalent to the classic 3D compliant substrate problem). This makes it possible to compare the alternative dislocation core structures and to determine the resulting dislocation core energy in a continuum analysis. It also reveals a design space where defect-free heterostructures can be grown.

Heterogeneity is commonly believed to be intrinsic to metallic glasses (MGs). Nevertheless, how to distinguish and characterize the heterogeneity at the atomic level is still debated. Based on the extensive molecular dynamics simulations that combine isoconfigurational ensemble and atomic pinning methods, we directly reveal that MG contains flow units and the elastic matrix which can be well distinguished by their distinctive atomic-level responsiveness and mechanical performance. The microscopic features of the flow units, such as the shape, spatial distribution dimensionality, and correlation length, are characterized from atomic position analyses. Furthermore, the correlation between the flow units and the landscape of energy state, free volume, atomic-level stress, and especially the local bond orientational order parameter is discussed.

We study the electronic excitation effect upon ultrafast and intense laser irradiation on the stability of target materials, using density functional perturbation theory. The target materials include metals (Li, Na, Mg, Al, K, W, Au), Bi as a semimetal, and Si as a semiconductor. We found that the electronic excitation had different effects on the two distinct materials. For metals, the electronic pressure induces an increase in the shear modulus and presents a negative effect on the phonon entropy, which increases the lattice vibration frequency and melting temperature, leading to a higher stability for the close-packed structure (Al, Au, Mg). Conversely, the electronic pressure induces a decreasing trend in all these quantities, leading to a lower degree of stability and even a structural destabilization in the case of bcc-structured metals (W, Na, K, and Li). For semimetals and semiconductors, the internal pressure induces a completely opposite behavior with respect to close-packed structure metals. This can lead to structural destabilization for semimetals and even collapse for semiconductors. Finally, a shift of the Raman and infrared active modes is revealed for semimetals and semiconductors.

Inelastic neutron scattering was used to measure the phonon density of states in fcc palladium and platinum metal at temperatures from 7 K to 1576 K. Both phonon-phonon interactions and electron-phonon interactions were calculated by methods based on density functional theory (DFT) and were consistent with the measured shifts and broadenings of phonons with temperature. Unlike the longitudinal modes, the characteristic transverse modes had a nonlinear dependence on temperature owing to the requirement for a population of thermal phonons for upscattering. Kohn anomalies were observed in the measurements at low temperature and were reproduced by calculations based on DFT. Contributions to the entropy from phonons and electrons were assessed and summed to obtain excellent agreement with prior calorimetric data. The entropy from thermal expansion is positive for both phonons and electrons but larger for phonons. The anharmonic phonon entropy is negative in Pt, but in Pd it changes from positive to negative with increasing temperature. Owing to the position of the Fermi level on the electronic DOS, the electronic entropy was sensitive to the adiabatic electron-phonon interaction in both Pd and Pt. The adiabatic EPI depended strongly on thermal atom displacements.

Itinerant magnets generally exhibit pressure-induced transitions towards nonmagnetic states. Using synchrotron-based x-ray diffraction and emission spectroscopy, the evolution of the lattice and spin moment in the chiral magnet MnGe was investigated in the paramagnetic state and under pressures up to 38 GPa. The collapse of the spin moment takes place in two steps. A first-order transition with a huge hysteresis around 7 GPa transforms the system from the high-spin state at ambient pressure to a low-spin state. The coexistence of spin states and observation of history-depending irreversibility is explained as the effect of long-range elastic strains mediated by magnetovolume coupling. Only in a second transition, at about 23 GPa, does the spin moment collapse.

When subjected to the interfacially induced Dzyaloshinskii-Moriya interaction, the ground state in thin ferromagnetic films with high perpendicular anisotropy is cycloidal. The period of this cycloidal state depends on the strength of the Dzyaloshinskii-Moriya interaction. In this work, we have studied the effect of confinement on the magnetic ground state and excited states, and we determined the phase diagram of thin strips and thin square platelets by means of micromagnetic calculations. We show that multiple cycloidal states with different periods can be stable in laterally confined films, where the period of the cycloids does not depend solely on the Dzyaloshinskii-Moriya interaction strength but also on the dimensions of the film. The more complex states comprising skyrmions are also found to be stable, though with higher energy.

A large spin accumulation voltage of more than 1.5 mV at 1 mA, i.e., a magnetoresistance of 1.5 Ω, was measured by means of the local three-terminal magnetoresistance in nondegenerate Si-based lateral spin valves (LSVs) at room temperature. This is the largest spin accumulation voltage measured in semiconductor-based LSVs. The modified spin drift–diffusion model, which successfully accounts for the spin drift effect, explains the large spin accumulation voltage and significant bias-current-polarity dependence. The model also shows that the spin drift effect enhances the spin-dependent magnetoresistance in the electric two-terminal scheme. This finding provides a useful guiding principle for spin metal-oxide-semiconductor field-effect transistor operations.

We show how in principle a coherent coupling between two superconductors of opposite parity can be realized in a three-layer oxide heterostructure. Due to strong intraionic spin-orbit coupling in the middle layer, singlet Cooper pairs are converted into triplet ones and vice versa. This results in a large enhancement of the triplet superconductivity, persisting well above the native triplet critical temperature.

Metal atom wires represent an important class of nanomaterials in the development of future electronic devices and other functional applications. Using first-principles calculations within density functional theory, we carry out a systematic study of the quantum stability of freestanding atom wires consisting of prototypical metal elements with $s$-, $sp$-, and $sd$-valence electrons. We explore how the quantum mechanically confined motion and local bonding of the valence electrons in these different wire systems can dictate their overall structural stability and find that the formation energy of essentially all the wires oscillates with respect to their length measured by the number $n$ of atoms contained in the wires, establishing the existence of highly preferred (or magic) lengths. Furthermore, different wire classes exhibit distinctively different oscillatory characteristics and quantum stabilities. Alkali metal wires possessing an unpaired $s$ valence electron per atom exhibit simple damped even-odd oscillations. In contrast, Al and Ga wires containing three $s^2{p}^1$ valence electrons per atom generally display much larger and undamped even-odd energy oscillations due to stronger local bonding of the $p$ orbitals. Among the noble metals, the $s$-dominant Ag wires behave similarly to the linear alkali metal wires, while Au and Pt wires distinctly prefer to be structurally zigzagged due to strong relativistic effects. These findings are discussed in connection with existing experiments and should also be instrumental in future experimental realization of different metal atom wires in freestanding or supported environments with desirable functionalities.

Using combination of first-principles density-functional theory and quantum Monte Carlo technique we study the magnetic behavior of $S=1$ spin chain compound ${\mathrm{SrNi}}_2{\mathrm{V}}_2{\mathrm{O}}_8$. The magnetic model, derived in a first-principles Wannier function basis, shows the presence of finite next-neighbor intrachain coupling, in addition to interchain couplings, thereby deviating from the ideal Haldane chain description. The computed single-ion anisotropy turns out to be of easy axis type and of appreciable magnitude. Solution of the first-principles derived spin model confirms the spin-gapped ground state of the compound. The spin gap is found to close at a critical value of magnetic field, which is estimated to be much reduced compared to that of an ideal Haldane chain. Our study highlights the effectiveness of the next-nearest-neighbor intrachain coupling in reducing the spin gap from the ideal Haldane chain limit. Further study on the effect of biaxial strain on the magnetic behavior predicts that the application of tensile strain should enable the closing of the spin gap in the ground state.

Competition between ferromagnetic and antiferromagnetic phases on frustrated lattices in hexagonal Laves phase compound ${\mathrm{Hf}}_{0.86}{\mathrm{Ta}}_{0.14}{\mathrm{Fe}}_2$ is investigated by using neutron diffraction as a function of temperature and magnetic fields and density-functional-theory calculations. At 325 K, the compound orders into the ${120}^{\circ }$ frustrated antiferromagnetic state with a well-reduced magnetic moment, and an in-plane lattice contraction simultaneously sets in. With further cooling down, however, the accumulated distortion in turn destabilizes this susceptible frustrated structure. The frustration is completely relieved at 255 K when the first-order transition to the ferromagnetic state takes place, where a colossal negative volumetric thermal expansion, $-123\times {10}^{-6}$/K, is obtained. Meanwhile, the antiferromagnetic state can be suppressed by few-tesla magnetic fields, which results in a colossal positive magnetostriction. Such delicate competition is attributed to the giant magnetic fluctuation inherent in the frustrated antiferromagnetic state. Therefore, the magnetoelastic instability is approached even under a small perturbation.

In this work, we report analytical results on transverse domain wall (TDW) statics and field-driven dynamics in quasi-one-dimensional biaxial nanowires under arbitrary uniform transverse magnetic fields (TMFs) based on the Landau-Lifshitz-Gilbert equation. Without axial driving fields, the static TDW should be symmetric about its center while twisted in its azimuthal angle distribution. By decoupling polar and azimuthal degrees of freedom, an approximate solution is provided which reproduces these features to a great extent. When an axial driving field is applied, the dynamical behavior of a TDW is viewed as the response of its static profile to external excitations. By means of the asymptotic expansion method, the TDW velocity in the traveling-wave mode is obtained, which provides the extent and boundary of the “velocity-enhancement” effect of TMFs on TDWs in biaxial nanowires. Finally, numerical simulations are performed and strongly support our analytics.

The descloizite-type compound, $\mathrm{SrMn}\left(\mathrm{V}{\mathrm{O}}_4\right)\left(\mathrm{OH}\right)$, was synthesized as large single crystals (1–2 mm) using a high-temperature high-pressure hydrothermal technique. X-ray single crystal structure analysis reveals that the material crystallizes in the acentric orthorhombic space group of $P{2}_1{2}_1{2}_1$ (no. 19), $Z=4$. The structure exhibits a one-dimensional feature, with ${\left[\mathrm{Mn}{\mathrm{O}}_4\right]}_{\infty }$ chains propagating along the $a$ axis, which are interconnected by $\mathrm{V}{\mathrm{O}}_4$ tetrahedra. Raman and infrared spectra were obtained to identify the fundamental vanadate and hydroxide vibrational modes. Magnetization data reveal a broad maximum at approximately 80 K, arising from one-dimensional magnetic correlations with intrachain exchange constant of $J/k_{\mathrm{B}}=9.97\left(3\right)$ K between nearest Mn neighbors and a canted antiferromagnetic behavior below $T_N=30\mathrm{K}$. Single crystal neutron diffraction at 4 K yielded a magnetic structure solution in the lower symmetry of the magnetic space group $P{2}_1$ with two unique chains displaying antiferromagnetically ordered Mn moments oriented nearly perpendicular to the chain axis. The presence of the Dzyaloshinskii-Moriya antisymmetric exchange interaction leads to a slight canting of the spins and gives rise to a weak ferromagnetic component along the chain direction.