First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors

Schulthess, Thomas C; Temmerman, Walter M; Szotek, Zdzislawa; Svane, Axel; Petit, Leon

doi:10.1088/0953-8984/19/16/165207

Title: First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors

Journal Article · Mon Jan 01 00:00:00 EST 2007 · Journal of Physics: Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/19/16/165207· OSTI ID:942230

Schulthess, Thomas C ^[1]; Temmerman, Walter M ^[2]; Szotek, Zdzislawa ^[2]; Svane, Axel ^[3]; Petit, Leon ^[1]

ORNL
Daresbury Laboratory, UK
University of Aarhus, Denmark

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 corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: DE-AC05-00OR22725

OSTI ID:: 942230

Journal Information:: Journal of Physics: Condensed Matter, Vol. 19, Issue 16

Country of Publication:: United States

Language:: English

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Title: First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors

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