材料科学
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
Planar current-induced magnetization switching (CIMS) driven by spin-orbit torque (SOT) requires an in-plane uniaxial magnetic anisotropy (UMA), which can be induced by oblique-angle sputter deposition of the heavy-metal underlayer in…
Altermagnets, a class of unconventional antiferromagnets where antiparallel spins are connected by combined rotational and translational symmetries, have recently emerged as promising candidates for spintronic applications, as they can…
Contrary to conventional wisdom that spin dynamics induced by current are exclusive to metallic magnets, we theoretically predict that such phenomena can also be realized in magnetic insulators, specifically in the magnetoelectric…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
The classical field description of phonon spin relies on the invariance of a continuous elastic field under infinitesimal rotation. However, a local medium element in the continuous field may contain large numbers of vibrational particles…
We present a Gaussian process machine learning model to predict the transformation temperature and lattice parameters of ZrO$_2$-based ceramics. Our overall goal is to search for a shape memory ceramic with a reversible transformation and…
Using first-principles density-functional theory and many-body excited-state calculations, we study the quasiparticle band structure, optical and excitonic properties of two half-Heusler (HH) compounds, namely LiZnAs and ScAgC, for…
Pump-probe reflectivity measurements have been performed on a single crystal of tungsten diselenide (WSe$_2$) using ultrashort near-infrared pulses. The behavior is well reproduced in simulations superimposing three oscillations (7.45, 7.49…
Unlike conventional epitaxy, van der Waals epitaxy (vdWE) allows nearly stress-free growth of thick films with highly oriented crystals without dislocations even for large film-substrate lattice mismatches. Despite reports of vdWE in…
We perform first-principles electron-phonon interaction (EPI) calculations based on many-body perturbation theory to study the temperature-dependent band-gap and charge-carrier transport properties for Mg$_{2}$Si and Ca$_{2}$Si using the…
The design of the coordination environment of magnetic ions is key to achieving properties such as large magnetic anisotropy and slow magnetic relaxation, but a systematic exploration of the relevant chemical space for these compounds is…
The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Using density functional theory, we systematically…
Chirality in superconductor-ferromagnet hybrids strongly influences phenomena such as the observable signatures of long-range triplet superconductivity, but its microscopic origin in nominally centrosymmetric ferromagnets is still unclear.…
Metallic hydrogen dominates the deep interiors of giant planets, where trace elements interact with dense quantum matter under extreme pressure. We investigate the thermodynamic stability of noble-gas impurities (He, Ne, Ar, Kr, Xe) in…
In chiral crystals, two types of phonon angular momenta have been introduced. One is crystal angular momentum (CAM) arising from the rotational or screw-rotational symmetry and the other is mechanical angular momentum (MAM) associated with…
Layered conductive metal-organic frameworks (LCMOFs) show great promise in energy and electronics due to their high electrical conductivity and tunable pore structures. They are considered ideal "phonon-glass, electron-crystal" materials.…
Electrical readout of 180$^\circ$ switching in strictly compensated collinear antiferromagnets remains a major challenge in antiferromagnetic spintronics. Electrical writing of perpendicularly magnetized ferromagnets by out-of-plane orbital…
Dirac materials have been a unique solid state platform for exploring relativistic quantum phenomena including supercritical atomic collapse, which leads to emergent discrete scale symmetry and logperiodic quantum oscillations. In the…