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:
-
- Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy, Center for Computation and Technology
- RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry
- Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy
- Gwangju Inst. of Science and Technology (GIST), Gwangju (Korea). Dept. of Physics and Photon Science
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences, Computer Science and Mathematics Division
- Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
- Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India). Theoretical Sciences Unit
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (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. https://doi.org/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. 2016.
"Generalized multiband typical medium dynamical cluster approximation: Application to (Ga,Mn)N". United States. https://doi.org/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},
url = {https://www.osti.gov/biblio/1393904},
journal = {Physical Review B},
issn = {2469-9950},
number = 22,
volume = 94,
place = {United States},
year = {Thu Dec 29 00:00:00 EST 2016},
month = {Thu Dec 29 00:00:00 EST 2016}
}
Web of Science
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