Wen-Tong Geng

TL;DR: VASPKIT as mentioned in this paper is a command-line program that aims at providing a robust and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code.

TL;DR: In this article, the embrittling and strengthening effects of hydrogen, boron, and phosphorus on a nickel grain boundary were investigated by means of the full-potential linearized augmented plane-wave method with the generalized-gradient approximation formula.

TL;DR: In this article, simple structures of MnX binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion (X = Sb, As, P) by means of the all-electron FLAPW method within local spin density and generalized gradient approximations.

TL;DR: In this article, an electronic level phenomenological theory is proposed to predict unambiguously the effect of a substitutional alloying addition on grain boundary cohesion of metallic alloys, based on first-principles full-potential linearized augmented plane-wave method (FLAPW) calculations on the strengthening and embrittling effects of the metals Mo and Pd on the Fegrain boundary cohesion.

TL;DR: Using hybrid density functional theory combined with a semi-empirical van der Waals dispersion correction, this article investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.