材料科学
As a prototypical flat-band cluster Mott insulator on an effective triangular lattice, Nb$_3$Cl$_8$ is a potential candidate for hosting a quantum spin liquid (QSL) state. Nevertheless, a first-order structural phase transition around 90K…
Niobium, a body-centered cubic transition metal, poses a challenge for interatomic potentials, which struggle to capture its properties, such as phonons, high-pressure behavior, energy barriers to dislocation glide, and others. To tackle…
Films of metal-insulator nanogranular composites (CoFeB)x(Al2O3)100-x with different contents of the metal ferromagnetic (FM) phase CoFeB (x ~ 15-50 at.%) are investigated by the method of electron spin resonance (ESR) in a wide range of…
Altermagnets provide a promising platform for spin-polarized transport without net magnetization, but their transport properties are usually discussed in terms of momentum-space spin splitting. Here, using first-principles calculations and…
The large anomalous Nernst effect in magnetic Weyl semimetals is one of the most intriguing transport phenomena, which draws significant attention for its potential applications in topological thermoelectrics. Despite frequent reports of…
Dealloying has been extensively studied both as a corrosion degradation mechanism in structural materials, including those used in nuclear, aerospace, or marine environments, and as a versatile method to fabricate porous materials for…
Phase selection in multicomponent alloys is governed by the competition between entropic stabilization of disordered solutions and enthalpic driving forces for chemical ordering. However, widely used parametric criteria reduce it to a…
Alloy nanoparticles (nanoalloys) exhibit tuneable physicochemical properties that depend sensitively on their atomic arrangement, making control over chemical ordering a central challenge in nanomaterials design. While most theoretical…
We examine the impact of the Dzyaloshinskii-Moriya interaction (DMI) in kagome magnets and show that a predominantly planar DMI together with ferromagnetic exchange stabilizes a disordered skyrmion phase in quasi-two-dimensional (2D)…
Among the highly efficient photovoltaic technologies, that do not rely on epitaxy, only chalcopyrites have a bandgap tunable down to 1.00 eV, the ideal for tandem applications. This is obtained with a pure CuInSe2 absorber without Ga. GaOx…
We investigate proximity-induced magnetic interactions at the interface between the topological insulator Bi2Se3 and the chiral magnetic insulator Cu2OSeO3, with particular focus on the low temperature skyrmion phase. Broadband…
While unconventional $p$-wave magnets can generate nonrelativistic Edelstein polarizations, spin-group symmetries strictly forbid these responses in unconventional magnets with higher-order harmonics, such as $d$-wave altermagnets. Here, we…
The performance and durability of solid oxide fuel cells and reversible solid oxide cells are strongly affected by the electrode-electrolyte interface, where charge transfer, ionic transport, adhesion, morphology and thermomechanical…
Garnet-type lithium lanthanum zirconium oxide Li$_7$La$_3$Zr$_2$O$_{12}$ (LLZO) is a favorable solid electrolyte for all-solid-state Li-ion batteries due to its wide electrochemical stability, compatible ionic conductivity, and good safety.…
In light of the increasing supply chain concerns regarding silver for solar cell metallization, the replacement of the silver contacts by copper is desirable. As copper diffuses readily in silicon, deposition of an additional diffusion…
We have studied spin-related transport in a polycrystalline NiCo2O4 (NCO) film on a MgAl2O4/Si(001) substrate, motivated by potential applications of the theoretical half-metallicity of NCO to Si-based high-performance spin-transport…
Shallow strained Ge quantum wells have gained recent attention for realizing scalable, high-performance hybrid superconductor/semiconductor-based qubits. Epitaxial superconducting contacts can improve the quality and consistency of the…
The relationship between plastic deformation accommodation structures and residual elastic strain fields in deformed metals is poorly understood at the intragranular scale, largely because no experimental technique has provided…
This study presents a systematic investigation of Mn$_{1-x}$Pb$_{x}$(Bi$_{1-y}$Sb$_{y}$)$_{2}$Te$_{4}$ crystals over a wide range of concentrations (x = 10-60%, y = 5-60%). It was found that the value of the bulk band gap is determined…
Achieving continuous control over macroscopic thermal expansion remains a fundamental challenge in solid-state physics. Using classical and path-integral molecular dynamics alongside lattice dynamics at near-\emph{ab initio} accuracy, we…