Materials Science
It is well established that magnetic fields have a significant effect on transport in certain classes of electronic conductors. Less reported, however, are similar effects in solid ionic conductors. Despite the rarity of Hall mobility…
Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…
Optically active solid-state spin defects are promising candidates for quantum applications, however a unified theoretical framework to predict their spin dynamics at high temperatures is not yet available. Here, using Kubo linear--response…
Ensembles of negatively charged boron vacancy (V$_{\text{B}}^-$) centers in hexagonal boron nitride (hBN) have emerged as a two-dimensional spin qubit system interfaced with optics to advance nanoscale quantum sensing. However, a…
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…
Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…
The optical control of domain structures in ferroelectrics is of great interest. In the present work, we demonstrate the reliable creation of charged domain walls - conductive channels in otherwise insulating barium titanate - by a combined…
The realization of bulk metallic altermagnetism has remained elusive despite the growing number of candidate materials. Here, we present evidence that moderate cobalt substitution ($\sim$15%) drives the correlated narrow-gap semiconductor…
Achieving ultrahigh recording densities with low power consumption is a central challenge for next generation heat assisted magnetic recording (HAMR), as conventional L10 FePt media require intense laser heating due to their high coercivity…
Berry curvature is ubiquitous in condensed matter physics and materials science. Its main consequence is the intrinsic anomalous Hall effect (AHE) in magnetic materials and plays a pivotal role in spintronic applications and quantum…
The emergence of phonon frequency combs exemplifies a rare and intriguing phenomenon in quantum solids. Materials with distinctive phonon band structures are especially promising for hosting such states, as their vibrational dispersion…
Photodetectors (PDs) are essential in imaging, communication, and sensing technologies. However, their reliance on external power makes them energy-consuming. This creates a strong need for self-powered PDs as a sustainable alternative. ZnO…
Epitaxial growth critically influences structural and electronic properties of organic semiconductors. Graphene serves as a prominent van der Waals template for molecular self-assembly; however, graphene on SiC is intrinsically…
Altermagnetism (AM), a collinear magnetic phase with momentum-dependent spin splitting, is a promising candidate for strong magnetoelectric coupling. However, realizing direct and tunable coupling between ferroelectricity (FE) and AM within…
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
Doping cadmium oxide with rare earth (RE) elements is a way to control the band gap and enhance carrier concentration and mobility. This work presents how one of REs, europium, impacts performance of CdO/Si diode. The samples were grown…
We use a recently-developed machine-learned Moment Tensor Potential (MTP) trained on data generated with the density functional theory (DFT) and tailored to amorphous silicon coupled with the Activation-Relaxation Technique nouveau (ARTn)…
A two-dimensional resonant inelastic x-ray scattering (2D-RIXS) microscopy system has been developed at the beamline BL02U of NanoTerasu. The instrument combines a Wolter type-I mirror for spatial imaging with a varied-line-spacing grating…
A triangular Co-ion lattice intercalated between 1-H NbS$_2$ layers can exhibit a large anomalous Hall effect (AHE) due to the finite scalar spin chirality originating from the non-coplanar $3q$ ordering of Co spins. This large AHE occurs…