53 citations · 109 across the 5 of their papers we have counts for
5 papers
Benchmarking exchange-correlation potentials with the mstar60 dataset: Importance of the nonlocal exchange potential for effective mass calculations in semiconductors
Magdalena Laurien, Oleg Rubel
The accuracy of effective masses predicted by density functional theory depends on the exchange-correlation functional employed, with nonlocal hybrid functionals giving more accura…
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…
Exploration of the bright and dark exciton landscape and fine structure of MoS (using GW-BSE)
Hongyu Yu, Magdalena Laurien, Zhenpeng Hu +1
Spectral ordering between dark and bright excitons in transition metal dichalcogenides is of increasing interest for optoelectronic applications. However, little is known about dar…
Pressure dependence of direct optical transitions in ReS2 and ReSe2
R. Oliva, M. Laurien, F. Dybala +5
We present an experimental and theoretical study of the electronic band structure of ReS2 and ReSe2 at high hydrostatic pressures. The experiments are performed by photoreflectance…