Materials Science
Quantum oscillation with nontrivial Berry phase is one of the characteristics of topological materials. As a Dirac semimetal candidate, zirconium pentatelluride ($\text{ZrTe}_5$) stands out as an intriguing material for investigating…
Vapor deposition allows for the synthesis of metastable polymorphs with unique properties, yet polymorph selection remains largely empirical due to the lack of predictive guidelines bridging thermodynamics, kinetics, and synthesis…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most established implementations. However, SQS generation with…
Understanding the interplay between topology and correlated electron states is central to the study of quantum materials. TaTe$_4$ is a quasi-one-dimensional charge density wave (CDW) compound predicted to host topological phases, which…
Optically addressable spin defects in wide-bandgap semiconductors are promising building blocks for quantum sensing and quantum networks. Establishing their atomic structure is essential for understanding functionality and enabling…
Altermagnets are collinear antiferromagnets with spin-split electronic states. We introduce Ruddlesden-Popper chromates Sr$_{n+1}$Cr$_n$O$_{3n+1}$ (including SrCrO$_3$) as candidate materials in which altermagnetism can emerge from…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Transverse electron transport in magnetic materials - manifested in effects such as the anomalous Hall and Nernst effects - holds promise for spintronic and thermoelectric applications. While recent advances have focused on enhancing such…
The properties of alloys that undergo to chemical order-disorder transformations depend heavily on the degree of ordering in the crystal lattice. In the literature, it is well established that the ordering in a magnetic alloy such as…
Systems with P2$_{1}$3 symmetry are characterized by the realization of chiral edge modes, propagating in one direction along closed loops around some high symmetry points of the Brillouin zone. We study the phononic and electronic…
We study the frequency non-reciprocity of the spin waves in symmetric CoFeB/Ru/CoFeB synthetic antiferromagnets stacks set in the scissors state by in-plane applied fields. Using a combination of Brillouin Light Scattering and propagating…
Understanding how optical excitation couples with polarization and interfacial electrostatics in van der Waals (vdW) ferroelectrics (FEs) is essential for the development of light-programmable nanoelectronic and optoelectronic devices.…
Couplings between ferroelectric and magnetic orders offer promising routes toward low-dissipation electronics. However, such couplings are notably rare, largely due to the poor compatibility between insulating band structures and…
Semiconductor heterostructures that combine components with different dimensionality provide an interesting way to manipulate the physical properties of the resulting material. Two-dimensional lead halide perovskites crystallize as flat…
The quantum anomalous Hall effect has been observed in several magnetically doped topological insulators, where its robustness and macroscopic magnetization properties have been taken to suggest the presence of long-range ferromagnetic…
Ultrawide-bandgap rutile GeO2 is emerging as a promising semiconductor for power electronics, where efficient heat dissipation is essential to suppress self-heating and ensure device reliability. However, the temperature dependence and…
Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit "black box". Existing machine learning…
Understanding anharmonicity is crucial for designing materials with desired lattice thermal conductivity. Designing a material descriptor that effectively captures anharmonicity while being cost-effective remains a significant challenge.…
Germanium-silicon-germanium (Ge/Si$_{x}$Ge$_{1-x}$) heterostructures have emerged as a promising platform for hole-spin quantum technologies and high-mobility electronics, where strain and quantum confinement strongly reshape the Ge valence…