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Title: What is the valence of Mn in Ga1-xMnxN?

Abstract

We investigate the current debate on the Mn valence in Ga1-xMnxN, a diluted magnetic semiconductor (DMS) with a potentially high Curie temperature. From a first-principles Wannier-function analysis, we unambiguously find the Mn valence to be close to 2+ (d5), but in a mixed spin configuration with average magnetic moments of 4μB. By integrating out high-energy degrees of freedom differently, we further derive for the first time from first-principles two low-energy pictures that reflect the intrinsic dual nature of the doped holes in the DMS: (1) an effective d4 picture ideal for local physics, and (2) an effective d5 picture suitable for extended properties. In the latter, our results further reveal a few novel physical effects, and pave the way for future realistic studies of magnetism. Our study not only resolves one of the outstanding key controversies of the field, but also exemplifies the general need for multiple effective descriptions to account for the rich low-energy physics in many-body systems in general.

Authors:
 [1];  [2];  [2];  [3];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Louisiana State Univ., Baton Rouge, LA (United States)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States); State Univ. of New York, Stony Brook, NY (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1225424
Alternate Identifier(s):
OSTI ID: 1225231; OSTI ID: 1240596
Report Number(s):
BNL-111797-2016-JA
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:  
AC05-00OR22725; AC02-98CH10886; SC00112704
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 115; Journal Issue: 19; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Berlijn, Tom, Jarrell, Mark, Nelson, Ryky, Ku, Wei, and Moreno, Juana. What is the valence of Mn in Ga1-xMnxN?. United States: N. p., 2015. Web. doi:10.1103/PhysRevLett.115.197203.
Berlijn, Tom, Jarrell, Mark, Nelson, Ryky, Ku, Wei, & Moreno, Juana. What is the valence of Mn in Ga1-xMnxN?. United States. doi:10.1103/PhysRevLett.115.197203.
Berlijn, Tom, Jarrell, Mark, Nelson, Ryky, Ku, Wei, and Moreno, Juana. Wed . "What is the valence of Mn in Ga1-xMnxN?". United States. doi:10.1103/PhysRevLett.115.197203. https://www.osti.gov/servlets/purl/1225424.
@article{osti_1225424,
title = {What is the valence of Mn in Ga1-xMnxN?},
author = {Berlijn, Tom and Jarrell, Mark and Nelson, Ryky and Ku, Wei and Moreno, Juana},
abstractNote = {We investigate the current debate on the Mn valence in Ga1-xMnxN, a diluted magnetic semiconductor (DMS) with a potentially high Curie temperature. From a first-principles Wannier-function analysis, we unambiguously find the Mn valence to be close to 2+ (d5), but in a mixed spin configuration with average magnetic moments of 4μB. By integrating out high-energy degrees of freedom differently, we further derive for the first time from first-principles two low-energy pictures that reflect the intrinsic dual nature of the doped holes in the DMS: (1) an effective d4 picture ideal for local physics, and (2) an effective d5 picture suitable for extended properties. In the latter, our results further reveal a few novel physical effects, and pave the way for future realistic studies of magnetism. Our study not only resolves one of the outstanding key controversies of the field, but also exemplifies the general need for multiple effective descriptions to account for the rich low-energy physics in many-body systems in general.},
doi = {10.1103/PhysRevLett.115.197203},
journal = {Physical Review Letters},
number = 19,
volume = 115,
place = {United States},
year = {2015},
month = {11}
}

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Cited by: 4 works
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Density-functional theory and NiO photoemission spectra
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    Works referencing / citing this record:

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