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Title: Parameter transferability, self-doping, and metallicity in LaNiO 3 / LaMnO 3 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. Lastly, we suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.

Authors:
 [1];  [2];  [3];  [4];  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  2. Columbia Univ., New York, NY (United States). Dept. of Physics
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  4. 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. doi: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. doi: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. Lastly, 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 = {2019},
month = {1}
}

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