材料科学
We present a data-efficient framework for constructing general classical spin Hamiltonians by combining the spin-cluster expansion (SCE) with fully self-consistent noncollinear spin density functional theory (DFT). The key idea is to fit…
The origin of the superior high-temperature strength of {\gamma}-TiAl with high Nb addition remains highly controversial, largely due to the unclear role of Nb atoms. Using large-scale hybrid Monte Carlo and molecular dynamics simulations…
The spin Hall magnetoresistance (SMR) is widely used to study the interplay between charge and spin currents in bilayers of a magnetic insulator and a normal metal. However, not much is known about the spatial variation of the SMR across…
Recent experiments have shown that chemical ordering in NiCr alloys can significantly accelerate corrosion in molten salt environments. However, the underlying mechanisms remain poorly understood. Using reactive molecular dynamics and…
We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…
The interplay between moir\'e flat bands originating from different valleys can give rise to a variety of exotic quantum phases. In this work, we investigate the electronic properties of twisted mono-bilayer (A-AB) and mono-trilayer (A-ABA)…
Ruthenates comprise an interesting class of materials with a wide range of extremely exciting properties, and thus the discovery of new stable ruthenates remains an active area of investigation. We report the crystal growth and…
Over the past decades, high-harmonic spectroscopy (HHS) has emerged as a powerful tool for all-optical probing of topological properties of solids. There are outstanding questions regarding universal nature of the spectral features of…
The newly discovered family of non-magnetic Kagome metals AV$_3$Sb$_5$ (A=K,Rb,Cs) provides a unique platform for exploring the interplay between charge density wave (CDW) order, superconductivity, non-trivial topology, and spontaneous…
To clean or not to clean? The solution to this dilemma is related to understanding the plasticiser migration which has a few practical implications for the state of museum artefacts made of plasticised poly(vinyl chloride) - PVC and objects…
Atomic crystals with dislocations deform plastically at low stresses via dislocation glide. Whether dislocation glide occurs in macroscopic frictional granular media has remained unknown. The discrete element method is employed to simulate…
The Anomalous Hall Effect (AHE) manifests as a transverse voltage proportional to magnetization in ferromagnetic materials under the application of a charge current, being an indispensable tool for probing magnetism, especially in nanoscale…
In this study, we report the synthesis and characterization of a novel tetragonal polymorph of Tb-doped Pb2P2O7. Single-crystal X-ray diffraction confirms the stabilization of the P41 and P43 enantiomorphs at room temperature due to the…
Intercalation at the graphene/SiC interface provides a controlled route to stabilize atomically thin layers with properties distinct from their bulk counterparts. In this platform, the structure and stability of the intercalated phase…
Magnetoelastic anisotropy and <100> texture are crucial for promoting magnetostriction in Galfenol (Fe-Ga). Given that single-crystal Fe-Ga remains technically demanding and low magnetostriction of polycrystal, we explore melt-spun as an…
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Here, we develop a first-principles-informed framework that directly learns…
The ordering of cations in the B sublattice remains a challenging issue in double perovskites. In this work, a combined experimental and theoretical approach was employed to investigate the Co/Nb distribution in Ca$_2$CoNbO$_6$ and its…
High-energy optical transitions in monolayer transition-metal dichalcogenides exhibit characteristics that are markedly distinct from those of lower-lying band-edge excitons. These differences arise from the involvement of electronic states…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
Surface morphology of the substrate and bottom layers plays a critical role in the epitaxial growth of oxide thin films. Here, we report on the self-organized formation of a step-terrace structure in SrRuO3 (SRO) thin films grown using…