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Title: Bond disproportionation, charge self-regulation, and ligand holes in s p and in d -electron A B X 3 perovskites by density functional theory

Authors:
; ; ; ;
Publication Date:
Grant/Contract Number:
SC0010467; AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 7; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1465226

Dalpian, G. M., Liu, Q., Varignon, J., Bibes, M., and Zunger, Alex. Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory. United States: N. p., Web. doi:10.1103/PhysRevB.98.075135.
Dalpian, G. M., Liu, Q., Varignon, J., Bibes, M., & Zunger, Alex. Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory. United States. doi:10.1103/PhysRevB.98.075135.
Dalpian, G. M., Liu, Q., Varignon, J., Bibes, M., and Zunger, Alex. 2018. "Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory". United States. doi:10.1103/PhysRevB.98.075135.
@article{osti_1465226,
title = {Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory},
author = {Dalpian, G. M. and Liu, Q. and Varignon, J. and Bibes, M. and Zunger, Alex},
abstractNote = {},
doi = {10.1103/PhysRevB.98.075135},
journal = {Physical Review B},
number = 7,
volume = 98,
place = {United States},
year = {2018},
month = {8}
}

Works referenced in this record:

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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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