309 citations · 1.9k across the 31 of their papers we have counts for
9 papers · 1 filter
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…
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…
First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN semiconductors
T. C. Schulthess, W. M. Temmerman, Z. Szotek +2
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction…
Electronic structure of normal and inverse spinel ferrites from first principles
Z. Szotek, W. M. Temmerman, D. Koedderitzsch +3
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFeO$_{4…
Valency Configuration of Transition Metal Impurities in ZnO
L. Petit, T. C. Schulthess, A. Svane +3
We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and…
Magnetic order and valency at LaSrMnO/SrTiO interfaces
H. Zenia, G. A. Gehring, W. M. Temmerman
We report on first principles calculations of the electronic structure of LaSrMnO/SrTiO junction with two possible types of interface terminations. We f…