What is the valence of Mn in Ga1-xMnxN?

Berlijn, Tom; Jarrell, Mark; Nelson, Ryky; Ku, Wei; Moreno, Juana

doi:10.1103/PhysRevLett.115.197203

Title: What is the valence of Mn in Ga_1-xMn_xN?

Journal Article · Wed Nov 04 00:00:00 EST 2015 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.115.197203· OSTI ID:1225424

Berlijn, Tom ^[1]; Jarrell, Mark ^[2]; Nelson, Ryky ^[2]; Ku, Wei ^[3]; Moreno, Juana ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Louisiana State Univ., Baton Rouge, LA (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); State Univ. of New York, Stony Brook, NY (United States)

We investigate the current debate on the Mn valence in Ga_1-xMn_xN, 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 4μ_B. 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-98CH10886; SC00112704

OSTI ID:: 1225424

Alternate ID(s):: OSTI ID: 1225231; OSTI ID: 1240596

Report Number(s):: BNL-111797-2016-JA; PRLTAO

Journal Information:: Physical Review Letters, Vol. 115, Issue 19; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Title: What is the valence of Mn in Ga_1-xMn_xN?