The interplay between chemical bonding, lattice anharmonicity, and thermal transport plays a central role in determining the thermoelectric performance of crystalline solids. Here, we systematically investigate the structural stability, lattice dynamics, thermal transport, and thermoelectric propert…

[Phys. Rev. B 114, 165201] Published Thu Sep 10, 2026

In the natural chalcopyrite mineral ${\mathrm{Cu}}_{1+x}{\mathrm{Fe}}_{1-x}{\mathrm{S}}_2$ ($x=0.08$), a huge Seebeck effect was reported around room temperature [Ang et al., Angew. Chem. Int. Ed. 54, 12909 (2015)]. In this paper, we suggest that the observed huge Seebeck coefficient is due to antiferromagnetic magnon drag collaborated with a…

[Phys. Rev. B 114, 175201] Published Thu Sep 10, 2026

Severe nonradiative recombination loss occurs in ${\mathrm{Cu}}_2{\mathrm{ZnSnS}}_4$-based solar cells, which is related to the prevalent Cu-Zn cation disorder and the deep defect states. However, due to the inherent complexity of site-dependent defect energetics in disordered systems, the synergistic mechanism between these…

[Phys. Rev. B 114, 185201] Published Tue Sep 08, 2026

Conventional luminescence intensity ratio (LIR) thermometry based on two thermally coupled levels (TCLs) suffers from an intrinsic trade-off between a large energy gap (ΔE), which is required for high relative sensitivity ($S_r$), and the strong thermal coupling needed to maintain Boltzmann equilibrium…

[Phys. Rev. B 114, 105201] Published Thu Aug 27, 2026

Four-phonon scattering is widely viewed as the leading higher-order correction to anharmonic phonon dynamics. Here, the authors identify a previously overlooked scattering channel, in which cubic and quintic anharmonicity combine to produce three-phonon-like scattering at the same perturbative order. First-principles calculations show that this mechanism rivals four-phonon scattering in silicon and can approach ordinary three-phonon scattering in strongly anharmonic AgCl, reshaping the microscopic picture of lattice dynamics and thermal transport.

[Phys. Rev. B 114, L111202] Published Wed Aug 26, 2026

We calculate the theoretical nondegenerate two-photon absorption and three-color injected current response tensors for bulk GaAs and ${\mathrm{Ge}}_{1-x}{\mathrm{Sn}}_x$ for a range of alloy compositions. In particular, by including a “pump” beam we compare two “schemes” that are sensitive to midinfrared photons. In scheme I w…

[Phys. Rev. B 114, 125202] Published Fri Aug 21, 2026

The electronic band structure of ${\mathrm{Na}}_2\mathrm{KSb}$ was studied by a combination of low-energy photoemission spectroscopy and density functional theory (DFT) calculations. The optical and photoemission quantum efficiency (QE) spectra, along with longitudinal energy distribution curves (EDCs) of multialkali ${\mathrm{Na}}_2\mathrm{K\dots }$

[Phys. Rev. B 114, 115202] Published Tue Aug 18, 2026

As-, Sb-, and Bi-hyperdoped $n$-type Si layers are fabricated by ion implantation followed by pulsed laser annealing to systematically investigate dopant-dependent transport behavior. The resulting single-crystalline $n^{++}$ layers, with dopant concentrations up to $2.0\times {10}^{21} {\mathrm{cm}}^{-3}$, exhibit metalliclike beha…

[Phys. Rev. B 114, 125201] Published Mon Aug 17, 2026

We show that the low-energy theory of a $d$-wave altermagnet is characterized by anisotropic Dirac cones with spin-split band structures based on a recently proposed tight-binding model. In this system, spin-selective perfect elliptic dichroism emerges, enabling exclusive excitation of either up-spin …

[Phys. Rev. B 114, L111201] Published Thu Aug 13, 2026

Negatively charged silicon vacancy centers (${\mathrm{SiV}}^{-}$) in diamond exhibit excellent optical properties and, below $100\mathrm{m}\mathrm{K}$, excellent spin coherence, making them promising candidates for quantum technologies. However, the strain-induced inhomogeneous distribution of optical transition frequencies poses a ch…

[Phys. Rev. B 114, 115201] Published Mon Aug 03, 2026

A concrete question is discussed: Can there be conventional $s$-wave superconductivity (SC) in regular three-dimensional (3D) (or 2D) metals, i.e., electrons in a jellium background, interacting via the standard Coulomb coupling? We are interested in “practical” SC that can in principle be observed in…

[Phys. Rev. B 114, 055202] Published Tue Jul 28, 2026

Electron irradiation and annealing treatments are a method of color center/defect creation in diamond. The depth profile of defects created by low-energy 200 keV electrons in single-crystal high-purity (type II) electronic grade diamond grown via chemical vapor deposition has been investigated. The …

[Phys. Rev. B 114, 065203] Published Tue Jul 28, 2026

Emerging polar nitride perovskites have recently attracted considerable attention for ferroelectric photovoltaic applications owing to their smaller band gaps compared with conventional oxide perovskites. Carrier mobility is a key performance parameter governing charge transport and device efficienc…

[Phys. Rev. B 114, 045206] Published Mon Jul 27, 2026

We report on a muon spin rotation study of the wide band-gap material ${\mathrm{La}}_2{\mathrm{O}}_3$. The focus is on the implantation process and the configurations formed at the end of the implantation trajectory. The data are analyzed in the recently developed “doorway model.” First-principles density-functional calculat…

[Phys. Rev. B 114, 045205] Published Mon Jul 20, 2026

This work presents experimental results on nuclear spin-lattice relaxation times in manganese-doped bulk gallium arsenide (GaAs:Mn), investigated using polarized photoluminescence measurements in an external oblique magnetic field. The experimental data reveal that the nuclear spin system relaxation…

[Phys. Rev. B 114, 055201] Published Fri Jul 17, 2026

Silicon, diamond, and their compound silicon carbide play pivotal roles in electronic science and technology. Trivalent impurities such as B and Al are the typical choices for $p$-type doping in these semiconductors. Intriguingly, B dominates in Si and diamond, while Al is preferred in SiC for industr…

[Phys. Rev. B 114, 045203] Published Wed Jul 15, 2026

We generalize a previously established ab initio approach—originally developed for hexagonal close-packed (hcp) metals—to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and thermoelastic characterization of insulators, including those …

[Phys. Rev. B 114, 045204] Published Wed Jul 15, 2026

Materials with ultralow lattice thermal conductivity (LTC) are of fundamental and technological importance for thermal management and thermoelectric energy conversion, yet identifying crystalline solids that intrinsically suppress heat transport remains challenging. Here, we present a comprehensive …

[Phys. Rev. B 114, 065202] Published Wed Jul 15, 2026

Zintl-phase compounds ${AM}_2{\mathrm{Pn}}_2$ ($A=\mathrm{Ca}$, Sr, Ba; $M=\mathrm{Zn}$, Cd; $\mathrm{Pn}=\mathrm{N}$, P, As, Sb) have recently garnered growing attention in photovoltaic applications. Herein, we systematically investigate some key physical properties (quasiparticle band structures, exciton binding energies, and optical absorption coefficien…

[Phys. Rev. B 114, 045202] Published Thu Jul 09, 2026

Superionic crystal possesses a crystalline sublattice and diffusive ions, which is therefore assumed to be a thermal insulator while an electrical conductor, i.e., an ideal thermoelectric. Indeed, some of them, such as ${\mathrm{Cu}}_2\mathrm{Se}$, show excellent thermoelectric performance, while some superionic crystals,…

[Phys. Rev. B 114, 045201] Published Mon Jul 06, 2026

${\mathrm{Cs}}_2{\mathrm{KInI}}_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of $1.94\mathrm{eV}$, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase ($Fm\overline{3}m$) is dynamically unstable. Using an accelerated machine learning approach, we identify 42 dyn…

[Phys. Rev. B 114, 065201] Published Mon Jul 06, 2026

Increasing the valley splitting in Si-based heterostructures is critical for improving the performance of semiconductor qubits. This paper establishes that the two low-energy conduction band valleys are not independent parabolic bands. Instead, they originate from the X point of the Brillouin zone, …

[Phys. Rev. B 113, 245204] Published Mon Jun 22, 2026

Optical orientation of electron and hole spins by circularly polarized light is investigated for ${\mathrm{MAPbI}}_3$ single crystals. The Hanle and polarization recovery effects measured in transverse and longitudinal magnetic fields, respectively, evidence the hyperfine interaction with nuclear spins as the mai…

[Phys. Rev. B 113, 245203] Published Thu Jun 18, 2026

All-inorganic lead halide perovskites $\mathrm{CsPb}{\mathrm{X}}_3$ (X = Cl, Br, I) exhibit rich structural dynamics, with vibrational properties and electron-lattice interactions still under active investigation due to strong lattice anharmonicity and structural phase transitions. Here we present a first-principles study…

[Phys. Rev. B 113, 235206] Published Wed Jun 17, 2026

Transparent oxide semiconductors are pivotal for optoelectronic applications, but the development of $p$-type ones, especially those with ultrawide band gaps, remains a significant challenge. Recently, spinel $\mathrm{Li}{\mathrm{Ga}}_5{\mathrm{O}}_8$ (band gap approximately 5.3 eV) was reported as a robust $p$-type ultrawide band gap se…

[Phys. Rev. B 113, 235205] Published Thu Jun 11, 2026

Two-dimensional magnets have emerged as a promising platform for nanoscale spintronics and solid-state refrigeration. In this work, we investigate the magnetic phase transitions and magnetocaloric properties of monolayer $\mathrm{AlCr}{X}_3$ $(X=\mathrm{Se}, \mathrm{Te})$ using density functional theory calculations and spin dynamic…

[Phys. Rev. B 113, 245202] Published Thu Jun 11, 2026

Using the Zwanzig projection-operator formalism, we derive a causal two-point spatiotemporal kernel for heat conduction, defined microscopically as a space-resolved equilibrium heat-flux time-correlation function, that encodes temporal memory, spatial nonlocality, and material heterogeneity on equal…

[Phys. Rev. B 113, 235204] Published Mon Jun 08, 2026

Intrinsic two-dimensional magnets serve as a good platform to explore collective, charge-neutral, and low-energy excitations. Distinguishing their crucial role in the experimental aspect remains a challenge for decades. Here, we study the thermal transport in honeycomb antiferromagnet ${\mathrm{MnPS}}_3$ with $T_{\mathrm{N}}=\mathrm{\dots }$

[Phys. Rev. B 113, 245201] Published Fri Jun 05, 2026

The electronic band structure of ${\mathrm{CaSnN}}_2$ in the wurtzite-based $Pna{2}_1$ structure is calculated using the quasiparticle self-consistent$G{W}^{\mathrm{BSE}}$ method, including ladder diagrams in the screened Coulomb interaction $W^{\mathrm{BSE}}$ and is found to have a direct gap of 2.59 eV at $\mathrm{\Gamma }$, which corresponds to blue light wavel…

[Phys. Rev. B 113, 235203] Published Thu Jun 04, 2026

Understanding how different stacking sequences in layered semiconductors respond to external stimuli is crucial for elucidating their optoelectronic behavior and for guiding the design of advanced devices. Here, we report a distinct and anomalous pressure-dependent photoresponse in 2H-${\mathrm{SnS}}_2$ and clari…

[Phys. Rev. B 113, 235202] Published Tue Jun 02, 2026

The authors demonstrate here the complete experimental reconstruction of a multiband electron-hole Hamiltonian in a semiconductor based on high-order sideband generation. They find that quantum fluctuations contribute significantly to the decay of sidebands with order. They uncover bandgap renormalization and suppression of optical-phonon emission thresholds under intense THz driving, pointing to a modification of polaronic effects in nonequilibrium solids. This work opens a pathway toward Hamiltonian reconstruction in systems where surface-sensitive probes fail or strong fields modify the electronic structure.

[Phys. Rev. B 113, 235201] Published Mon Jun 01, 2026

The performance of traditional semiconductors as thermoelectric materials is often hindered by high lattice thermal conductivity, which counteracts otherwise favorable electronic properties. In this work, we identify ${\mathrm{LiTiTe}}_2$-type semiconducting compounds, a family of stable ternary derivatives of th…

[Phys. Rev. B 113, 195206] Published Tue May 26, 2026

Understanding the role of holes in energy transport mechanisms and determining electron intervalley scattering times is crucial for optimising Ge-based optoelectronic devices such as transistors, photodetectors, power devices, and light emitters. By employing our recently developed, ultrafast 20-fs …

[Phys. Rev. B 113, 205204] Published Thu May 21, 2026

In a nondegenerate n-type semiconductor, the electron conduction at low temperatures is due to the Efros-Shklovskii variable-range hopping in a narrow donor energy band separated from the conduction band by the donor ionization energy. As the donor density reaches the critical density for the Mott t…

[Phys. Rev. B 113, 195205] Published Wed May 20, 2026

In recent years thermoelectric materials have gained attention for electricity generation from waste heat and in cooling applications. However, the efficiency of these materials is still limited, and their improvement is hampered by the complexity of their characterization. The efficiency of these m…

[Phys. Rev. B 113, L201201] Published Thu May 14, 2026

As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry constraints that govern the electronic structure, providing a…

[Phys. Rev. B 113, 195203] Published Wed May 13, 2026

The Langevin equation has been a workhorse for understanding the rate of bimolecular recombination in optoelectronic and photovoltaic materials for over a century. Countless experiments have shown that it overpredicts nongeminate radiative recombination, by as much by several orders of magnitude, pr…

[Phys. Rev. B 113, 195204] Published Wed May 13, 2026

Thermoelectric (TE) materials enable sustainable bidirectional conversion between heat and electricity, facilitating waste heat recovery and cooling. However, optimizing their performance is challenging due to the intertwined and often competing nature of electronic and thermal transport properties.…

[Phys. Rev. B 113, 205203] Published Mon May 11, 2026

In this work, we study the temperature-dependent Seebeck coefficient and electrical conductivity of pristine and Bi-doped SnSe to clarify the microscopic origin of carrier-type reversal in lightly doped compositions. Pristine SnSe remains $p$-type over the full temperature range, while Bi substitution…

[Phys. Rev. B 113, 205202] Published Tue May 05, 2026

We investigate fluctuation-dominated physics in a superconductor–insulator–superconductor Josephson junction modeled by a Bogoliubov–de Gennes Hamiltonian. The resulting free-energy functional, expanded in powers of the fluctuations, depends explicitly on the imbalance between the absolute values of…

[Phys. Rev. B 113, 195201] Published Fri May 01, 2026

We investigate the use of Berry curvature dipole in $n$-doped tellurium as a mechanism for achieving terahertz amplification and lasing by applying a DC electric field. When the electrical bias and wave vector are aligned along the trigonal $c$ axis, the right-handed circularly polarized mode experience…

[Phys. Rev. B 113, 195202] Published Fri May 01, 2026

Indium phosphide (InP) has attracted significant interest in high-frequency electronics, optoelectronics, and photovoltaics due to its wide band gap, high electron saturation velocity, and superior electron mobility. However, its relatively low hole mobility remains a pivotal bottleneck for practica…

[Phys. Rev. B 113, 205201] Published Fri May 01, 2026

We theoretically investigate the spin structure and spin dynamics of excitons in bulk lead halide perovskite semiconductors with cubic, tetragonal, and orthorhombic crystal symmetry. The exciton spin structure and its modification by an external magnetic field are modeled for different regimes defin…

[Phys. Rev. B 113, 155206] Published Fri Apr 24, 2026

Efficient $p$-type doping in wide-band-gap (WBG) oxides is fundamentally hindered by their low-lying and localized valence-band maximum (VBM). One promising approach to overcome this limitation is to elevate the VBM through alloy formation. Although the tuning of electronic structures in semiconductor…

[Phys. Rev. B 113, 155205] Published Wed Apr 22, 2026

Band convergence is a traditional strategy to optimize the electrical transport properties of SnTe, but conventionally optimized band structures often retain the valence band maximum (VBM) at the low-degeneracy L point $(N\mathrm{v}=4)$. Moreover, the mechanisms of phonon softening remain poorly understood in …

[Phys. Rev. B 113, 155204] Published Mon Apr 20, 2026

Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar quasi-low-dimensional band structures. A striking example is…

[Phys. Rev. B 113, 155203] Published Fri Apr 17, 2026

Electro-optic crystals—capable of efficient refractive index modulation via external electric fields—are essential components in modern optoelectronics. However, in wide band gap insulators, the electronic contribution to the electro-optic effect is typically modest. We propose that terahertz field–…

[Phys. Rev. B 113, 165204] Published Thu Apr 16, 2026

The weak interlayer bonding in van der Waals layered materials results in low energy barriers for sliding and twisting, facilitating access to diverse metastable stacking configurations. Since stacking order governs crystal symmetry and physical properties, it serves as an extra degree of freedom fo…

[Phys. Rev. B 113, 155202] Published Fri Apr 10, 2026

Materials with low thermal conductivity effectively reduce heat dissipation, finding significant applications in thermoelectric devices and thermal barrier coatings. We report the low lattice thermal conductivity and high thermoelectric figure-of-merit ($\mathit{ZT}$) of a new ${\mathrm{PbBi}}_2{\mathrm{Te}}_4$ phase. Based on the dual…

[Phys. Rev. B 113, 165203] Published Thu Apr 09, 2026

Point defects in two-dimensional and layered materials have attracted considerable interest as promising qubit candidates for quantum information processing due to their highly localized electronic states and spin-dependent optical properties. In this work, we use ${\mathrm{r}}^2\mathrm{SCAN}$ density functional calculati…

[Phys. Rev. B 113, 165202] Published Mon Apr 06, 2026

The spin properties of excitons and charge carriers in ${\mathrm{CsPbBr}}_3$ lead halide perovskite crystals are investigated by spin-dependent light scattering in magnetic fields up to 10 T. Spin-flip Raman scattering spectra measured under resonant excitation of exciton-polaritons show a rich variety of feature…

[Phys. Rev. B 113, 155201] Published Wed Apr 01, 2026

We investigate topological band structures of a kagome system coupled to a circularly polarized cavity mode, using a model based on a muffin-tin potential and quantum light-matter interaction. We show that Chern insulating phases emerge in the cavity-embedded kagome system due to the light-matter in…

[Phys. Rev. B 113, 165201] Published Wed Apr 01, 2026

The zero-phonon lines, phonon sidebands and the dynamics of optically induced spin polarization of the neutral divacancies ${\left({\mathrm{V}}_{\mathrm{Si}}{\mathrm{V}}_{\mathrm{C}}\right)}^{\circ }$ in $4H\text{−}\mathrm{SiC}$ have been investigated by EPR spectroscopy. Via in-situ resonant optical excitation at $T=4\mathrm{K}$ the zero phonon lines (ZPL) between the ${}^3{\mathrm{A}}_2$ groundstate and the ${}^3\mathrm{E}$…

[Phys. Rev. B 113, 115205] Published Fri Mar 27, 2026

We have measured second-order Raman scattering in high-quality monoisotopic $h$-BN crystals for all possible boron and nitrogen isotope combinations. The second-order spectra are dominated by phonon combinations and are well aligned with density-functional perturbation-theory calculations of the two-p…

[Phys. Rev. B 113, 125205] Published Wed Mar 25, 2026

Due to the large number of possible defect sites characterized by different local chemical environments, investigating point defects in semiconductor alloys has been a long-standing challenge for first-principles defect calculations. In practice, it is often assumed that focusing on the energeticall…

[Phys. Rev. B 113, 125204] Published Tue Mar 24, 2026

${\mathrm{Bi}}_2{\mathrm{WO}}_6$ is a representative $n$-type photocatalyst; however, a comprehensive understanding is required to enhance its electron carrier concentration $\left(n_{\mathrm{e}}\right)$. Considering intrinsic point defects, we calculate the formation energies, equilibrium Fermi-level positions, and defect/carrier concentrations of ${\mathrm{Bi}}_{\mathrm{\dots }}$

[Phys. Rev. B 113, 125203] Published Wed Mar 18, 2026

The development of ${\text{Si}}_{1\text{−}x}{\text{Ge}}_x$ alloys has prompted interest in exploring the nature of point defects, particularly vacancies. This study employs Heyd-Scuseria-Ernzerhof hybrid functional to investigate the electronic properties of the vacancy in ${\text{Si}}_{1\text{−}x}{\text{Ge}}_x$ alloys, focusing specifically on Si, ${\text{Si}}_{504}{\text{Ge}}_8$, a…

[Phys. Rev. B 113, 125202] Published Tue Mar 17, 2026

${\mathrm{Bi}}_2{\mathrm{O}}_2\mathrm{Se}$ is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive theoretical understanding remains incomplete. In this work, we presen…

[Phys. Rev. B 113, 115204] Published Wed Mar 11, 2026

We introduce a second-quantized field theory for Chern insulators in which the Hamiltonian features a static vector potential that has the periodicity of the crystal's lattice and spontaneously breaks time-reversal symmetry in the system's ground state. Such a vector potential generates a magnetic f…

[Phys. Rev. B 113, 125201] Published Mon Mar 09, 2026

Half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials owing to their favorable thermopower and electrical conductivity. Accurate estimates of their TE performance are therefore highly desirable and require a detailed microscopic understanding of the mechanisms …

[Phys. Rev. B 113, 115203] Published Fri Mar 06, 2026

While type-II silicon clathrates have shown promising room-temperature photoluminescence, their intrinsic optical properties remain unclear due to the presence of surface oxides, inhomogeneous and significant residual sodium concentrations, and contributions from disordered phases. These factors hav…

[Phys. Rev. B 113, 115201] Published Mon Mar 02, 2026

Photovoltaic Hall effect, i.e., generation of a photocurrent perpendicular to the bias electric field, is an interesting platform of Berry curvature engineering by external fields. Floquet engineering aims at generation of light-induced Berry curvature associated with topological phase transition in…

[Phys. Rev. B 113, 115202] Published Mon Mar 02, 2026

We investigate nonequilibrium electron dynamics in crystalline ZnO induced by ultrashort, relatively intense, infrared laser pulses. Our focus is on understanding the mechanism that facilitates efficient conduction band population in ZnO to enable optically pumped lasing. We consider two different p…

[Phys. Rev. B 113, 085208] Published Wed Feb 25, 2026

Dislocations in perovskites are believed to disrupt their ferroelectric properties. In this study, a novel molecular dynamics approach utilizing a modified embedded-atom method with charge equilibration interatomic potential is employed to provide qualitative new insights into how dislocations in th…

[Phys. Rev. B 113, 075206] Published Tue Feb 24, 2026

Octahedral tilting is a fundamental structural distortion in perovskites, governing key phenomena such as lattice stabilizing, soft phonon dynamics, group-theoretical analysis, phase transitions, ferroelectricity, and even for tunable electronic band gap. However, its influence on lattice thermal co…

[Phys. Rev. B 113, 075205] Published Fri Feb 20, 2026

Copper-based chalcopyrite semiconductors have attracted sustained interest owing to their promising thermoelectric (TE) performance, yet the microscopic origins of their TE behavior remain incompletely understood. Here, we systematically investigate the TE properties of $\mathrm{Cu}M{X}_2$ ($M=\mathrm{Al}$, Ga, and In; $X=\mathrm{S}$,…

[Phys. Rev. B 113, 075204] Published Thu Feb 19, 2026

We present a comprehensive experimental study of the neutral donor to donor-bound exciton transition (${\mathrm{D}}^0\to {\mathrm{D}}^0\mathrm{X}$) in isotopically enriched ${}^{28}\mathrm{Si}$, focusing on the group V donors P, As, and Sb under finely tuned uniaxial stress along the [100] and [110] crystal axes and magnetic fields from 3.5 mT to 1.7 T…

[Phys. Rev. B 113, 075203] Published Tue Feb 17, 2026

Organic light-emitting diodes (OLEDs) can show a remarkable spatial anisotropy in the strength of magnetoelectroluminescence (MEL) at geomagnetic field strengths, serving as models of the electron-hole radical-pair process invoked to explain some forms of biological magnetoreception. We examine this…

[Phys. Rev. B 113, 075202] Published Fri Feb 13, 2026

By using the zone-melting method, we have grown a series of narrow-gap, semiconducting single-crystalline ${\mathrm{Bi}}_{1-x}{\mathrm{Sb}}_x$ alloys ($0.09\le x\le 0.20$) with centimeter-scale single grains of uniform composition, and systematically investigated their thermoelectric properties. Due to the combination of a significant…

[Phys. Rev. B 113, 085206] Published Wed Feb 11, 2026

The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute electron-phonon interaction (EPI) properties accurately. In this study, we present a GPU-accelerated implementation of the EPWI method for computing transport properties, followed by a performance analysis. The im…

[Phys. Rev. B 113, 085205] Published Mon Feb 09, 2026

A theory of dynamic polarization of the nuclear spin system via optically oriented charge carriers in lead halide perovskites is developed and compared with the experiments performed on a ${\mathrm{FA}}_{0.9}{\mathrm{Cs}}_{0.1}{\mathrm{PbI}}_{2.8}{\mathrm{Br}}_{0.2}$ crystal. The spin Hamiltonians of the electron and hole hyperfine interaction with the nuc…

[Phys. Rev. B 113, 085204] Published Thu Feb 05, 2026

Nonlocal transport, which goes beyond the Ohm's law, can be a key to understanding systems with topological order or edge states. Here, we report an unusual nonlocal charge transport in the nodal-line semimetal ${\mathrm{ZrTe}}_5$ that occurs in magnetic fields applied along the $a$ axis. Surprisingly, the observed…

[Phys. Rev. B 113, 085203] Published Wed Feb 04, 2026

Early investigations on vanadium in the cubic 3C-SiC polytype concluded that the luminescence of the center is not possible because the excited state is degenerate with the conduction band. However, later work refuted this notion, demonstrating a doublet in photoluminescence (PL) at $\sim 1493–1495\mathrm{nm}$, ap…

[Phys. Rev. B 113, 075201] Published Mon Feb 02, 2026

To explore electron-phonon interactions in bulk 2$H$-MoTe${}_2$, the authors develop here a custom-built Raman setup with excitation at 1550 nm, an energy seldom used in Raman spectroscopy. They demonstrate that while first-order Raman modes remain off-resonant, second-order two-phonon scattering processes undergo a dramatic enhancement as the laser energy matches the material’s indirect infrared band gap. Supported by $ab$ $initio$ calculations, this work identifies the microscopic scattering pathways and provides a new experimental framework for probing low-energy carrier dynamics in narrow-gap semiconductors and topological materials.

[Phys. Rev. B 113, 085201] Published Mon Feb 02, 2026

We identify inter-valley scattering as the microscopic origin of anomalous charge transport in n-type $\mathrm{M}{\mathrm{g}}_3{\left(\mathrm{Sb},\mathrm{Bi}\right)}_2$ thermoelectrics. This mechanism depends critically on carrier concentration, as energy conservation governs phonon-assisted inter-valley transitions. We show that reducing the carrier de…

[Phys. Rev. B 113, 085202] Published Mon Feb 02, 2026

In the phenomenon known as electron drag, a phonon thermal flux is established in a conducting crystal by an electric field applied under isothermal conditions through directed transfer of quasimomentum from the electronic charge current to the phonon subsystem. Prior understanding of this phenomeno…

[Phys. Rev. B 113, 045205] Published Thu Jan 29, 2026

Zintl-phase materials exhibit great potential in thermoelectric applications owing to their high electrical conductivity and low thermal conductivity induced by unique structural and electronic characteristics. In this work, we investigate the electrical and thermal transport properties and evaluate…

[Phys. Rev. B 113, 035204] Published Tue Jan 27, 2026

Lead halide perovskites have emerged as promising optoelectronic materials; however, concerns regarding the toxicity of lead and the instability of organic cations necessitate the development of environmentally friendly and stable alternatives. Vacancy-ordered double perovskites (VODPs) present a vi…

[Phys. Rev. B 113, 045204] Published Fri Jan 23, 2026

The ability to manipulate the surface states of topological insulators using electric or magnetic fields under ambient conditions is a key step toward their integration into future electronic and optoelectronic devices. Here, we demonstrate—using cyclotron resonance measurements on a tin-doped ${\mathrm{BiSbT\dots }}_{}$

[Phys. Rev. B 113, L041201] Published Fri Jan 23, 2026

We present density-functional theory (DFT) calculations, which provide a microscopic picture of the recombination-enhanced migration of interstitial Mg in gallium nitride (GaN). We determine stable structures and migration pathways with accurate Heyd-Scuseria-Ernzerhof (HSE) approximation to the exc…

[Phys. Rev. B 113, 035203] Published Thu Jan 22, 2026

The transient Pauli blocking effect offers a promising route for achieving ultrafast optical switching in semiconductors, enabling a rapid switching from an initially opaque state to a relatively transparent state upon photoexcitation. Herein, we demonstrate broadband ultrafast optical switching in …

[Phys. Rev. B 113, 045203] Published Tue Jan 20, 2026

Here, the authors observe a large nuclear magnetic field, $B$${}_N$, exceeding 1 T in bulk $n$-AlGaAs via time-resolved Kerr rotation measurements, exhibiting a two-stage formation process comprising a rapid initial rise followed by gradual saturation. Based on experimental results, the authors modify the nuclear spin polarization formation model and conclude that a large $B$${}_N$ forms due to the combined effects of increased electron localization sites from aluminum incorporation and the suppression of quadrupole-induced relaxation by a strong magnetic field.

[Phys. Rev. B 113, 035202] Published Thu Jan 15, 2026

Combining the long-coherence of spin qubits and the capability to transmit information and entanglement through photons, spin-photon interfaces (SPIs) are a promising platform for networked quantum computation and long-distance quantum communication. SPIs that possess local ‘memory’ qubits in additi…

[Phys. Rev. B 113, 035201] Published Tue Jan 13, 2026

We present a systematic first-principles study of phonon-limited transport in the TaAs family of Weyl semimetals using the ab initio Boltzmann transport equation. The calculated electrical conductivities show excellent agreement with experimental data for high-quality samples, confirming that transp…

[Phys. Rev. B 113, 045202] Published Mon Jan 12, 2026

We present the density-functional theory (DFT) calculations which provide us with microscopic atomic reaction processes of the Mg acceptor migration in GaN through the vacancy-mediated diffusion processes. For the exchange-correlation energy, we adopt a hybrid approximation in which the exchange ene…

[Phys. Rev. B 113, 045201] Published Wed Jan 07, 2026

Understanding the electronic structure of transition-metal dopants in IV–VI semiconductors is critical for tuning their band structure. We analyze properties of the Cr dopant in ${\mathrm{Pb}}_{1-x}{\mathrm{Sn}}_x\mathrm{Te}$ and PbSe by magnetic and transport measurements, which are interpreted based on density functional theory calcu…

[Phys. Rev. B 112, 235207] Published Fri Dec 26, 2025

A system of several Wannier-Mott excitons interacting with phonons in a bulk material is considered. We show that strong exciton-phonon coupling causes the formation of a coherent two-exciton state—the exciton pair. Unlike the biexcitons, where the photons play the role of force carrier, the exciton…

[Phys. Rev. B 112, 235206] Published Mon Dec 22, 2025

A new dielectric spectroscopic technique, termed equilibrium photocapacitance measurement (EPCM), using the Lorentz oscillator model, has been developed to understand the photocapacitance of semiconductor devices. This new technique reveals that the density of dipoles and the dipole moment of each d…

[Phys. Rev. B 112, 245203] Published Mon Dec 22, 2025

Atomic vibrations play a critical role in phonon-assisted electronic transitions at defects in solids. However, accurate phonon calculations in defect-laden systems are often hindered by the high computational cost of large-supercell first-principles calculations. Recently, foundation models, such a…

[Phys. Rev. B 112, 235205] Published Thu Dec 18, 2025

The authors develop here a first-principles framework beyond the quasiparticle approximation (BQPA) incorporating three- and four-phonon interactions. By applying this to MgO, PbTe, and AgCl, they reveal a nontrivial spectral competition where three-phonon softening is counteracted by four-phonon hardening. This cancellation brings BQPA thermal conductivity predictions into unexpectedly close agreement with standard quasiparticle results, highlighting the necessity of treating both full spectral functions and higher-order anharmonicity on equal footing for accurate modeling.

[Phys. Rev. B 112, L241201] Published Mon Dec 15, 2025

The electronic stopping of an ion in a material is at the heart of many application-relevant phenomena. For those applications, a calculation of the average electronic stopping power of the ion in the material of interest is often necessary. Computing such average values with first-principles simula…

[Phys. Rev. B 112, 245202] Published Thu Dec 11, 2025

Silicon is a pivotal material for modern electronics, but its indirect-gap nature makes it inefficient in band-to-band light emission. The realization of efficient light emission has epoch-making significance in the manufacturing of photonic chips and optical interconnect. Previous experimental stud…

[Phys. Rev. B 112, 235204] Published Tue Dec 09, 2025

The nitrogen vacancy (NV) center in diamond is an intriguing electronic spin system with applications in quantum radiometry, sensing, and computation. In those experiments, a bias magnetic field is commonly applied along the NV symmetry axis to eliminate the triplet ground-state manifold's degenerac…

[Phys. Rev. B 112, 235201] Published Mon Dec 08, 2025

The diffuse states in acceptor systems mean they are still largely inaccessible to fully ab initio treatments, so the field largely relies on effective-mass theory. However, it has not been clear whether local departures from the cubic symmetry of the bulk semiconductors are important. Here, we pres…

[Phys. Rev. B 112, 235202] Published Mon Dec 08, 2025

Due to their well-suited optoelectronic properties, metal halide perovskites are emerging semiconductor materials with potential applications in solar cells, detectors, and light-emitting diodes. Beyond the traditional 3D perovskites, low-dimensional counterparts have more attractive effects such as…

[Phys. Rev. B 112, 235203] Published Mon Dec 08, 2025

Polarization doping, which can be applied in numerous III-nitride devices such as lasers, light-emitting diodes, and high electron mobility transistors, produces temperature-independent three-dimensional electron and hole gases. However, current polarization doping models are far from perfect, ignor…

[Phys. Rev. B 112, 245201] Published Mon Dec 08, 2025

Lead-free halide double perovskites $A_{2}M\left(\mathrm{I}\right)M\left(\mathrm{III}\right)X_6$ have garnered significant attention in the past decade as promising alternatives to $\mathrm{CsPb}{X}_3$ perovskites, addressing concerns related to lead toxicity and material instability. In this work, we employ a trivalent metal cation transmutation strategy to…

[Phys. Rev. B 112, 195208] Published Mon Nov 24, 2025

We study the orbital magnetic susceptibility of tilted massless Dirac fermions in two dimensions. It is well known that the type I massless Dirac fermions exhibit divergingly large diamagnetic susceptibility, whereas less is known about the type II and III cases. We first clarify that the orbital ma…

[Phys. Rev. B 112, 195207] Published Thu Nov 20, 2025

Multifold fermions, quasiparticles with multiple degeneracy protected by crystalline symmetries, exhibit a variety of intriguing phenomena stemming from their large topological charges and unique band structures. A comprehensive understanding of their response to external stimuli remains challenging…

[Phys. Rev. B 112, 195206] Published Wed Nov 19, 2025

N doping has emerged as a promising approach to achieving $p$-type conductivity in $\beta \text{−}\mathrm{G}{\mathrm{a}}_2{\mathrm{O}}_3$, a leading ultrawide band gap semiconductor for high-power electronics. However, its impact on thermal transport remains insufficiently understood. In this study, we systematically investigate the effect of N su…

[Phys. Rev. B 112, 195205] Published Tue Nov 18, 2025