材料科学
Electron energy loss spectroscopy (EELS) has been established as a powerful analytical technique for investigating the oxidation state, band structure, and dielectric properties of materials with exceptional spatial resolution. Inspired by…
Two-dimensional magnetic semiconductors provide a unique materials platform in which long-range magnetic order coexists with strongly bound excitons. Because excitonic states and magnetic moments originate from the same electronic orbitals…
Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…
A family of ferrimagnets (CoV2O4, GdCo, TbCo) exhibits out-of-plane magnetic anisotropy when strained compressively and in-plane magnetic anisotropy when strained expansively (or vice versa). If such a ferrimagnetic thin film is placed on…
Rechargeable aqueous zinc-ion batteries (RAZIBs) attract considerable scientific and commercial interest for deployment in grid-scale energy storage due to higher safety and lower manufacturing cost when compared to lithium-ion batteries.…
$\alpha$-RuCl$_3$ is a leading material for proximate Kitaev magnetism. We address the origin of the broad, $\Gamma$-point centered excitation continuum observed by inelastic neutron scattering at elevated temperatures in this compound.…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
Bond breaking in the presence of highly energetic carriers is central to many important phenomena in physics and chemistry, including radiation damage, hot-carrier degradation, activation of dopant-hydrogen complexes in semiconductors, and…
Two-dimensional fullerene networks have recently attracted increasing interest due to their diverse bonding topologies and mechanically robust architectures. In this work, we develop an accurate machine-learned potential NEP-C$_{24}$ for…
We present a first-principles study of a carbon-nitrogen (CN) impurity complex in silicon as an isoelectronic alternative to the T center [(CCH)$_\mathrm{Si}$]. The latter has been pursued for applications in quantum information science,…
Extended one- and two-dimensional defects in crystalline materials are usually metastable. The thermodynamic ground state of the material is presumed to be defect-free. Here, we investigate the conditions under which extended defects, such…
Orbital angular momentum transport has emerged as a promising route for manipulating magnetic devices, yet its generation has largely relied on the conventional orbital Hall effect. Here, we show that ferro-rotational order enables the…
Magnetoelectric multiferroics promise direct cross-control between coexisting ferroelectric and ferromagnetic orders, which is of interest for applications in magnetism and spintronics. A particularly interesting type of cross-control is…
We propose a model of a polycrystalline alloy combining the Potts model for grain orientations with a lattice-gas model for solute thermodynamics and diffusion. The alloy evolution with this model is implemented by kinetic Monte Carlo…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
Optimizing the interfaces in perovskite solar cells (PSCs) is essential for enhancing their performance, improving their stability, and making them commercially viable for large-scale deployment in solar energy harvesting applications.…
Vibrational spectroscopy in the electron microscope can reveal phonon excitations with nanometer spatial resolution, yet routine prediction remains out of reach due to fragmented workflows requiring specialized expertise. Here we introduce…
We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…
Chemical substitution in crystalline quantum materials is a powerful way to explore the consequences of strong spin-orbit coupling on their structural and electronic properties. In this work, we present an investigation of thin films of the…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…