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Title: Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N

Abstract

We generalize the multiband typical medium dynamical cluster approximation and the formalism introduced by Blackman, Esterling, and Berk so that it can deal with localization in multiband disordered systems with both diagonal and off-diagonal disorder with complicated potentials. We also introduce an ansatz for the momentum-resolved typical density of states that greatly improves the numerical stability of the method while preserving the independence of scattering events at different frequencies. Starting from the first-principles effective Hamiltonian, we apply this method to the diluted magnetic semiconductor Ga 1 - x Mn x N , and find the impurity band is completely localized for Mn concentrations x < 0.03 , while for 0.03 < x < 0.10 the impurity band has delocalized states but the chemical potential resides at or above the mobility edge. So, the system is always insulating within the experimental compositional limit ( x ≈ 0.10 ) due to Anderson localization. But, for 0.03 < x < 0.10 hole doping could make the system metallic, allowing double-exchange mediated, or enhanced, ferromagnetism. Finally, this developed method is expected to have a large impact on first-principles studies of Anderson localization.

Authors:
 [1];  [2];  [3];  [1];  [4];  [5];  [6];  [7];  [1];  [1]
  1. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy, Center for Computation and Technology
  2. RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry
  3. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
  4. Gwangju Inst. of Science and Technology (GIST), Gwangju (Korea). Dept. of Physics and Photon Science
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences, Computer Science and Mathematics Division
  6. Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
  7. Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India). Theoretical Sciences Unit
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1393904
Alternate Identifier(s):
OSTI ID: 1338088
Grant/Contract Number:  
AC05-00OR22725; AC02-98CH10886
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 22; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhang, Yi, Nelson, R., Siddiqui, Elisha, Tam, K. -M., Yu, U., Berlijn, T., Ku, W., Vidhyadhiraja, N. S., Moreno, J., and Jarrell, M. Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.224208.
Zhang, Yi, Nelson, R., Siddiqui, Elisha, Tam, K. -M., Yu, U., Berlijn, T., Ku, W., Vidhyadhiraja, N. S., Moreno, J., & Jarrell, M. Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N. United States. doi:10.1103/PhysRevB.94.224208.
Zhang, Yi, Nelson, R., Siddiqui, Elisha, Tam, K. -M., Yu, U., Berlijn, T., Ku, W., Vidhyadhiraja, N. S., Moreno, J., and Jarrell, M. Thu . "Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N". United States. doi:10.1103/PhysRevB.94.224208. https://www.osti.gov/servlets/purl/1393904.
@article{osti_1393904,
title = {Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N},
author = {Zhang, Yi and Nelson, R. and Siddiqui, Elisha and Tam, K. -M. and Yu, U. and Berlijn, T. and Ku, W. and Vidhyadhiraja, N. S. and Moreno, J. and Jarrell, M.},
abstractNote = {We generalize the multiband typical medium dynamical cluster approximation and the formalism introduced by Blackman, Esterling, and Berk so that it can deal with localization in multiband disordered systems with both diagonal and off-diagonal disorder with complicated potentials. We also introduce an ansatz for the momentum-resolved typical density of states that greatly improves the numerical stability of the method while preserving the independence of scattering events at different frequencies. Starting from the first-principles effective Hamiltonian, we apply this method to the diluted magnetic semiconductor Ga 1 - x Mn x N , and find the impurity band is completely localized for Mn concentrations x < 0.03 , while for 0.03 < x < 0.10 the impurity band has delocalized states but the chemical potential resides at or above the mobility edge. So, the system is always insulating within the experimental compositional limit ( x ≈ 0.10 ) due to Anderson localization. But, for 0.03 < x < 0.10 hole doping could make the system metallic, allowing double-exchange mediated, or enhanced, ferromagnetism. Finally, this developed method is expected to have a large impact on first-principles studies of Anderson localization.},
doi = {10.1103/PhysRevB.94.224208},
journal = {Physical Review B},
issn = {2469-9950},
number = 22,
volume = 94,
place = {United States},
year = {2016},
month = {12}
}

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