87 citations · 130 across the 8 of their papers we have counts for
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Band alignment of monolayer CaP, CaAs, BaAs and the role of - orbital interactions in the formation of conduction band minima
Magdalena Laurien, Himanshu Saini, Oleg Rubel
Recently, a number of new two-dimensional (2D) materials based on puckered phosphorene and arsenene have been predicted with moderate band gaps, good absorption properties and carr…
WloopPHI: A tool for ab initio characterization of Weyl semimetals
Himanshu Saini, Magdalena Laurien, Peter Blaha +1
WloopPHI is a Python code that expands the features of WIEN2k, a full-potential all-electron density functional theory package, by the characterization of Weyl semimetals. It enabl…
Perturbation approach to ab initio effective mass calculations
Oleg Rubel, Fabien Tran, Xavier Rocquefelte +1
A degenerate perturbation approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tes…