2 papers
cond-mat.other2020
Theoretical description of optical and X-ray absorption spectra of MgO including many-body effects
Vijaya Begum, Markus E. Gruner, Christian Vorwerk +2
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our com…
cond-mat.str-el2019
Role of the exchange-correlation functional on the structural, electronic and optical properties of cubic and tetragonal SrTiO including many-body effects
Vijaya Begum, Markus Ernst Gruner, Rossitza Pentcheva
SrTiO is a model perovskite compound with unique properties and technological relevance. At 105 K it undergoes a transition from a cubic to a tetragonal phase with characterist…