Xiang-Rong Chen
Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was…
In the field of photocatalytic water splitting, no current studies have explicitly investigated the coexistence of multiple band-edge alignments in two-dimensional (2D) materials with intrinsic electric fields. In this Letter, we designed…
Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism,…
Constitutive models are essential for describing the mechanical behavior of materials under high temperatures and pressures, among which the Steinberg-Guinan (SG) model is widely adopted. Recent work has discovered a peculiar dual anomaly…
In this paper, the electrical transport, thermal transport, and thermoelectric properties of three new Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers are systematically studied by first-principles calculations, as well as the…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate…
A large bulk band gap is critical for the applications of quantum spin hall (QSH) insulators in spintronics at room temperature. Based on first-principles calculations, we predict that the methyl-functionalized III-Bi monolayers, namely…
Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…
Chemical functionalization is an effective means to tune electronic and crystal structure of two-dimensional material, which may be crucial for moder microelectronics industry. Based on the first-principle calculation and an iterative…
By the generalized gradient approximation in framewok of density functional theory, we investigate a 2D topological insulator of new silicon allotrope (call dumbbell silicene synthesized recently by Cahangirov et al) through tuning external…
Quantum spin Hall (QSH) state of matter has a charge excitation bulk bandgap and a pair of gapless spin-filtered edge-states, which can support backscattering-free transport. Bilayer phosphorene possesses a large tunable bandgap and high…