309 citations · 1.9k across the 31 of their papers we have counts for
31 papers
Room temperature p-induced surface ferromagnetism
Guntram Fischer, Nadiezhda Sanchez, Waheed A. Adeagbo +6
We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multi-code, SIESTA and KKR, first-principles approach, involving both LSDA+U and sel…
Rare Earth Monopnictides and Monochalcogenides from First Principles: Towards an Electronic Phase Diagram of Strongly Correlated Materials
L. Petit, R. Tyer, Z. Szotek +2
We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare ea…
Exchange coupling in transition metal monoxides: Electronic structure calculations
Guntram Fischer, Markus Däne, Arthur Ernst +5
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculat…
Structural phase transitions and fundamental band gaps of Mg(x)Zn(1-x)O alloys from first principles
I. V. Maznichenko, A. Ernst, M. Bouhassoune +8
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentr…
Groundstate electronic structure of actinide carbides and nitrides
L. Petit, A. Svane, Z. Szotek +2
The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-c…
First-principles study of the effect of Fe impurities in MgO at geophysically relevant pressures
Donat J. Adams, W. M. Temmerman, Z. Szotek
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of t…