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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 LaNiO 3 and LaMnO 3. For comparison we also study a rocksalt [(111) double perovskite] structure and bulk LaNiO 3 and LaMnO 3. 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:
; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division
OSTI Identifier:
1493718
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 99; Journal Issue: 3; Journal ID: ISSN 0163-1829
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Lopez-Bezanilla, Alejandro, Arsenault, Louis-Francois, 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-Francois, 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-Francois, 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.
@article{osti_1493718,
title = {Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices},
author = {Lopez-Bezanilla, Alejandro and Arsenault, Louis-Francois 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: Condensed Matter},
issn = {0163-1829},
number = 3,
volume = 99,
place = {United States},
year = {2019},
month = {1}
}