Materials Science
Predicting quasiparticle energies in materials requires expensive numerical evaluations of the electron self-energy. This limits calculations to ordered systems with small unit cells. Here, using symbolic regression, we show that the GW…
Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of…
Characterizing materials through manual extraction of physical properties from microstructure images is a laborious process. This work presents a workflow to extract porosity, solid fraction, grain size distribution, and pore size…
The Green's function theory of Lymar' and Rudoi [Theor. Math. Phys. vol. 21, 990 (1974)] is generalized to the case of multiple intra- and inter-sublattice magnetic interactions in a collinear spin-half antiferromagnet and applied to…
Hydrostatic pressure provides a symmetry-preserving route to engineer electronic and magnonic transport in the correlated insulating altermagnet La$_2$O$_3$Mn$_2$Se$_2$. Using first-principles calculations combined with spin-Hamiltonian…
We report a highly sensitive change in magnetic properties of a chiral Cr-intercalated transition-metal dichalcogenide Cr$_{x}$Ta$_{3}$S$_{6}$. Magnetization curves and small-angle neutron scattering data revealed that the powder samples…
Phase Change Materials (PCMs) can be rapidly and reversibly switched between their amorphous and crystalline state; a transition which is accompanied by a pronounced change of optoelectronic properties. Here progress is reviewed to explain…
Reliable determination of elastic properties in topological semimetals is essential for understanding strain-related effects, but is often hindered by methodological and computational limitations. In this work, we combine first-principles…
We present a comparative study of optical absorption and luminescence from cubic boron nitride (cBN) and diamond grown by the high-pressure high-temperature technique in the same cubic press. We note remarkable similarities in spectral and…
We develop a unified construction of generalized space groups for crystals with unconventional internal degrees of freedom. Starting from the full group $G_P$ of allowed internal transformations and the stabilizer $P$ of a reference object,…
Refractory complex concentrated alloys (CCAs) exhibit exceptional mechanical properties at elevated temperatures, but their vast compositional space (approximately 10^15 possible combinations) poses significant challenges for experimental…
This study provides a comprehensive analysis of the radiation response and structural evolution of differently oriented $\beta$-Ga$_{2}$O$_{3}$ single crystals subjected to Yb ion implantation over a wide fluence range from $5 \times…
Zeolites are microporous crystalline materials with diverse frameworks, widely used in industrial applications such as petroleum refining and molecular separation. Unlike most zeolites, EMT can be synthesized under mild conditions (at low…
Trace residual solvents in solid polymer electrolytes (SPEs) significantly affect electrolyte and interface properties, where optimal selection enhances ionic conductivity and transference numbers. However, solvent complexity hinders…
The integration of thermoelectric devices into mainstream microelectronic technological platform could be a major breakthrough in various fields within the \emph{so-called} Green-IT realm. In this article, the thermoelectric properties of…
Here, we show that controlled sulfur vacancy engineering converts monolayer MoS2 into an electret, imparting the ability to store quasi-permanent electrostatic charge within a single atomic layer. Sulfur vacancies are generated with…
Strain engineering of magnetotransport offers a powerful strategy for uncovering emergent electronic and domain phenomena in quantum magnetic materials, while providing a promising pathway toward next-generation mechanically programmable…
A novel high-entropy compound, RhMnFeCoGe$_4$, with a cubic non-centrosymmetric B20 struc- ture, has been synthesized under conditions of high pressure and temperature. The electrical transport and magnetic properties of the obtained…
The bulk photovoltaic effect (BPVE) can be greatly enriched in magnetic materials. Here, we establish vector spin chirality as a tunable knob for generating an unconventional time-reversal-even magnetic BPVE, comprising the chiral shift…
The electronic structure, lattice dynamics, bonding, elastic response, and anisotropic thermoelectric transport properties of tetragonal GeS$_2$ and GeSe$_2$ were investigated using density functional theory, density functional perturbation…