Materials Science
Solid solution addition and grain boundary segregation have been independently shown to enhance the strength of nanocrystalline alloys. In the present study, the synergy between these two effects is investigated in nanocrystalline Ni-Cr-Y…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
Triboelectric nanogenerators (TENGs) are major drivers in on-site power generation for smart devices, enable self-powered sensors, and introduce novel catalytic processes. Here, we present the advantages of adamantane plasma layers as…
Rod-like metamaterials are the structures that are obtained by periodically assembling its microstructural unit (network of rods) in just one direction. In this work, we present a scheme for obtaining the nonlinear constitutive response of…
Hybrid lead halide perovskites exhibit a delicate interplay between average crystallographic symmetry, local structural disorder and A-site orientational dynamics, giving rise to unusual vibrational and electronic behaviour. Here, we…
We present an ab initio many-body theory of optical activity in solids within the GW-BSE framework. Dielectric spatial dispersion is formulated in two complementary forms: exciton envelope modulation and sum-over-exciton-states expansion.…
We study the instability in RuO$_2$ using the Hartree-Fock approximation followed by the random phase approximation. We employ a three-orbital Hubbard model without spin-orbit coupling. An analysis of the eigenvalues and eigenvectors of the…
(Al$_x$Ga$_{1{\rm -}x})_2$O$_3$ alloys are frequently used in heterostructures with monoclinic Ga$_2$O$_3$, resulting in a large conduction-band offset, which leads to charge carrier confinement, a property that is desirable for device…
Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…
Altermagnets are characterized by anisotropic band/spin splittings in momentum space, dictated by their spin-space group symmetries. However, the real-space modulations of altermagnetism are often neglected and have not been explored…
Conventional approaches for modulating thermal conductivity usually rely on structural modifications and therefore cannot achieve reversible in situ regulation. Targeted phonon excitation has recently emerged as a promising strategy for…
Studies of excitonic transport in transition metal dichalcogenide monolayers have attracted increasing interest in recent years in order to develop nano-optoelectronic devices made with 2D materials. These studies began with low to moderate…
Altermagnetic materials, especially RuO$_2$, have recently attracted considerable attention for their unique magnetic properties and energy-efficient spintronic applications. However, recent experimental studies have reported highly…
The negatively charged nitrogen-vacancy center is a leading quantum platform due to its excellent spin coherence and stable interactions. Understanding its ultrafast dynamics is crucial for quantum applications but presents significant…
We introduce a machine-learning framework termed coarse-grained all-atom force field (CGAA-FF), which incorporates coarse-grained message passing within an all-atom force field using equivariant nature of graph models. The CGAA-FF model…
Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a…
Ionic conduction in crystalline solids is conventionally understood to proceed via atomic-scale defects such as vacancies or interstitials. Here, by addressing the long-standing structural ambiguity of high-temperature tetragonal tantalum…
Hexagonal germanium polytypes have emerged as promising direct-gap semiconductors for silicon-integrated optoelectronics, yet their optical properties remain largely unexplored beyond the well-studied 2H phase. We present a comprehensive…
The precise atomic-scale structure around Eu$^{2+}$ activators in the $\beta$-Si$_{6-z}$Al$_z$O$_z$N$_{8-z}$:Eu$^{2+}$ commercial green phosphor remains elusive. We use the first-principles $\Delta$SCF excited-state method, embedding of the…
Thermochemical energy storage (TCES) in oxide perovskites relies on reversible oxygen vacancy formation, and computational high-throughput screening of candidate materials has predominantly used the single oxygen vacancy formation energy…