Parameter transferability, self-doping, and metallicity in superlattices
Abstract
Motivated by recent experiments, we use the +U extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO3 and LaMnO3. For comparison we also study a rocksalt [(111) double perovskite] structure and bulk LaNiO3 and LaMnO3. A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition-metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
- Columbia Univ., New York, NY (United States). Dept. of Physics
- Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
- Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division; Univ. of Chicago, IL (United States). James Franck Inst.
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1511611
- Alternate Identifier(s):
- OSTI ID: 1491221; OSTI ID: 1493718
- Report Number(s):
- LA-UR-18-28837
Journal ID: ISSN 2469-9950; PRBMDO
- Grant/Contract Number:
- 89233218CNA000001; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 3; 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
Lopez-Bezanilla, Alejandro, Arsenault, Louis-François, Bhattacharya, Anand, Littlewood, Peter B., and Millis, Andrew J. Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.99.035133.
Lopez-Bezanilla, Alejandro, Arsenault, Louis-François, Bhattacharya, Anand, Littlewood, Peter B., & Millis, Andrew J. Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices. United States. https://doi.org/10.1103/PhysRevB.99.035133
Lopez-Bezanilla, Alejandro, Arsenault, Louis-François, Bhattacharya, Anand, Littlewood, Peter B., and Millis, Andrew J. Thu .
"Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices". United States. https://doi.org/10.1103/PhysRevB.99.035133. https://www.osti.gov/servlets/purl/1511611.
@article{osti_1511611,
title = {Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices},
author = {Lopez-Bezanilla, Alejandro and Arsenault, Louis-François and Bhattacharya, Anand and Littlewood, Peter B. and Millis, Andrew J.},
abstractNote = {Motivated by recent experiments, we use the +U extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO3 and LaMnO3. For comparison we also study a rocksalt [(111) double perovskite] structure and bulk LaNiO3 and LaMnO3. A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition-metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.},
doi = {10.1103/PhysRevB.99.035133},
journal = {Physical Review B},
number = 3,
volume = 99,
place = {United States},
year = {Thu Jan 17 00:00:00 EST 2019},
month = {Thu Jan 17 00:00:00 EST 2019}
}
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