showing 3 related works from this author
Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
2020
The particle swarm optimization algorithm and density functional theory (DFT) are extensively performed to determine the structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) in the pressure range of 0 to 100 GPa. Two novel high-pressure structures of LaP and LaAs are first reported here. It is found that LaX (X = P, As) undergo a phase transition from NaCl-type structure (Fm3m) to CsCl-type structure (P4/mmm) at 19.04 GPa and 17.22 GPa, respectively. With the elevation of the pressure, C2/m-LaP and Imma-LaAs are the most stable structures up to 70.08 GPa and 85.53 GPa, respectively. Finally, the analy…
Prediction of pressure-induced superconductivity in the novel ternary system ScCaH2n (n = 1–6)
2021
Hydrogen-rich systems are currently thought to constitute the most promising potential high-temperature superconductor materials. Here, the high-pressure structure and superconductivity of the ternary hydrogen-rich system ScCaH2n (n = 1–6) are systematically investigated by using the prediction method of particle swarm optimization structure combined with first-principles calculations. As n increases, the electron local function (ELF) indicates that the hydrogen atoms in this system exhibit different behaviors corresponding to single H atoms, H2 molecules, graphene-like layers and, ultimately, H clathrate cages. The electron phonon coupling (EPC) calculation shows that the superconducting t…
Anisotropic lattice thermal conductivity in topological semimetal ZrGeX (X = S, Se, Te): a first-principles study
2021
Abstract Topological semimetals have attracted significant attentions owing to their potential applications in numerous fields such as low-power electron devices and quantum computation, which are closely related to their thermal transport properties. In this work, the phonon transport properties of topological Dirac nodal-line semimetals ZrGeX (X = S, Se, Te) with the PbClF-type structures are systematically studied using the first-principles calculations combined with the Boltzmann transport theory. The obtained lattice thermal conductivities show an obvious anisotropy, which is caused by the layer structures of ZrGeX (X = S, Se, Te). The room-temperature lattice conductivity of ZrGeTe al…