材料科学
Experimental and theoretical studies of unusual polar, dielectric and magnetic properties of room temperature multiferroics, such as perovskites Pb(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (PFN) and Pb(Fe$_{1/2}$Ta$_{1/2}$)O$_3$ (PFT), are very…
The growth of two-dimensional epitaxial materials on industrially relevant substrates is critical for enabling their scalable synthesis and integration into next-generation technologies. Here we present a comprehensive study of the…
The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…
The triple-Q state arises due to the superposition of three symmetry equivalent spin spirals stabilized by higher-order exchange interactions. It has been predicted more than 20 years ago but was only recently discovered in a Mn monolayer…
The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray…
Multiscale modeling, which integrates material properties from ab initio calculations into continuum-scale simulations, is a promising strategy for optimizing semiconductor devices. However, a key challenge remains: while ab initio methods…
In recent years, there has been increasing interest in the understanding and application of nanoparticle assemblies driven by external fields. Although these systems can exhibit marked transitions in behavior compared to non-interacting…
Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…
Mixed ionic-electronic conductors host tightly coupled interactions among mobile ions, electronic charges, and the polymer matrix, giving rise to complex multimodal responses spanning electrical, mechanical, and morphological…
The scarcity of predicted magnetic topological materials (MTMs) by magnetic space group (MSG) hinders further exploration towards realistic device applications. Here, we propose a new scheme combining spin space groups (SSGs)--approximate…
Coexistence of surface superconductivity and Fermi arcs in trigonal $\gamma$-PtBi$_2$ has recently attracted attention for possible realization of topological superconductivity. The Fermi arcs on the two different (0001) surface…
Manganese-doped tin telluride, Sn(1-x)Mn(x)Te, initially investigated as diluted magnetic semiconductor, has recently attracted considerable attention as a prospective thermoelectric material. The introduction of Mn was found to modify the…
Oxides exhibiting insulator-metal transitions are promising candidates for next generation ultrafast electronic switching devices. However, critical gaps remain in understanding the onset of strain and its dynamics as these materials…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…
Moir\'e materials, typically confined to stacking atomically thin, two - dimensional (2D) layers such as graphene or transition metal dichalcogenides, have transformed our understanding of strongly correlated and topological quantum…
We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-dimensional gold allotrope. All Li-S species exhibit robust…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
Two-dimensional multiferroics that host nontrivial topological bands offer a rich platform for correlated and tunable quantum phenomena, yet such materials remain rare. Here, using first-principles calculations, we reveal that monolayer…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
The successful synthesis of few-layer CrI3 has opened new avenues for research in two-dimensional magnetic materials. Owing to its simple crystal structure and excellent physical properties, layered CrI3 has been extensively studied in…