材料科学
The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…
Crystallographic symmetry is usually taken as a guide to electronic equivalence in crystals: atoms on the same Wyckoff position are expected to have the same charge, whereas atoms on different Wyckoff positions are expected to be…
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations…
A surface antisymmetry group framework is developed to establish design rules for deterministic electrical switching of the N\'eel vector in a film of a collinear bipartite antiferromagnet. In centrosymmetric altermagnets, where…
Recent advances in physics-augmented neural networks have enabled thermodynamically consistent data-driven constitutive modeling of complex inelastic materials. Most existing approaches, however, implicitly adopt a specific thermodynamic…
High-entropy oxide (HEO) thin films uniquely superimpose exceptional chemical disorder with exceptional crystalline quality and coherence - an intersection we term anomalous crystallinity that arises from coupled structural, chemical, and…
The nonlinearity of magnetization precession and spin waves is a cornerstone of contemporary magnonics. We investigate nonlinear magnetization dynamics in a thin epitaxial iron film driven by femtosecond laser pulses in regimes of…
Phenomena concerning altermagnets have opened up a window for unconventional analysis of the momentum space spin polarization (MSSP) of antiferromagnetic materials. Taking the example of one of the widely investigated altermagnets, CrSb, we…
Electron microscopy relies on the spatial coherence of electron beams to generate atomic-scale images using interference and diffraction, which can be degraded by inelastic scattering processes that induce decoherence. Here, we present a…
To explore and quantitatively map the cation-size mismatch solubility limits in high-entropy oxides (HEOs), we report on Ca$^{2+}$ substitution in prototypical MgCoNiCuZnO, because, while isovalent, Ca$^{2+}$ is 38% larger than its…
Altermagnetism, an emergent magnetic phase featuring compensated collinear magnetic moments and momentum-dependent spin splittings, has recently garnered widespread interest. A critical issue concerns whether the unconventional spin…
Point defects such as interstitial atoms are known to be attracted to screw dislocations. Understanding these interaction mechanisms is key to predicting the plasticity of real materials. Using a new machine learning interatomic potential…
Tin perovskites are the most promising environmentally friendly alternative to lead perovskites. Among tin perovskites, FASnI3 (CH4N2SnI3) shows optimum band gap, and easy processability. However, the performance of FASnI3 based solar cells…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
The shock-to-detonation transition in energetic materials is governed by coupled processes spanning Angstroms to millimeters and femtoseconds to microseconds, where traditional multiscale models fail due to the lack of scale separation. We…
The ability to build atomically precise structures on surfaces with complete control over both atomic placement and chemical bonding remains a central challenge in nanoscale fabrication. Here, we demonstrate simultaneous spatial and…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Altermagnetism is a compensated magnetic phase characterized by zero net magnetization and exchange-driven spin splitting. However, identifying altermagnets among collinear antiferromagnets usually requires full magnetic-space-group or…