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

Abstract

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.

Authors:
 [1];  [2];  [2];  [3];  [1]
  1. ORNL
  2. Daresbury Laboratory, UK
  3. University of Aarhus, Denmark
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Center for Nanophase Materials Sciences
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
942230
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physics: Condensed Matter; Journal Volume: 19; Journal Issue: 16
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRONIC STRUCTURE; GALLIUM ARSENIDES; GALLIUM PHOSPHIDES; GALLIUM NITRIDES; DOPED MATERIALS; MANGANESE; GROUND STATES; MAGNETIC MOMENTS; MAGNETIC SEMICONDUCTORS; BINDING ENERGY; CALCULATION METHODS

Citation Formats

Schulthess, Thomas C, Temmerman, Walter M, Szotek, Zdzislawa, Svane, Axel, and Petit, Leon. First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors. United States: N. p., 2007. Web. doi:10.1088/0953-8984/19/16/165207.
Schulthess, Thomas C, Temmerman, Walter M, Szotek, Zdzislawa, Svane, Axel, & Petit, Leon. First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors. United States. doi:10.1088/0953-8984/19/16/165207.
Schulthess, Thomas C, Temmerman, Walter M, Szotek, Zdzislawa, Svane, Axel, and Petit, Leon. Mon . "First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors". United States. doi:10.1088/0953-8984/19/16/165207.
@article{osti_942230,
title = {First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors},
author = {Schulthess, Thomas C and Temmerman, Walter M and Szotek, Zdzislawa and Svane, Axel and Petit, Leon},
abstractNote = {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.},
doi = {10.1088/0953-8984/19/16/165207},
journal = {Journal of Physics: Condensed Matter},
number = 16,
volume = 19,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}