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7 papers · 2 filters
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…
Functional form of the generalized gradient approximation for exchange: The PBE functional
Georg K. H. Madsen
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraint…
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…
Phosphorus donors in highly strained silicon
Hans Huebl, Andre R. Stegner, Martin Stutzmann +5
The hyperfine interaction of phosphorus donors in fully strained Si thin films grown on virtual SiGe substrates with is determined via electrically detected…
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…
Electronic structure of rare-earth impurities in GaAs and GaN
A. Svane, N. E. Christensen, L. Petit +2
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local…