Crystal-field calculations for transition-metal ions by application of an opposing potential
Abstract
We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal-field parameters of transition-metal impurities in insulator hosts. Through constrained density functional calculations, OCP obtains the constraining Lagrange multipliers, which act as a cancellation potential against the crystal field and lead to spherical d-electron distribution. Furthermore, the method is applied to several insulators doped with Mn4+ and Mn2+ ions and shown to be in good agreement with experiment.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1260500
- Alternate Identifier(s):
- OSTI ID: 1238086
- Report Number(s):
- LLNL-JRNL-678863
Journal ID: ISSN 2469-9950; PRBMDO
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Zhou, Fei, and Aberg, Daniel. Crystal-field calculations for transition-metal ions by application of an opposing potential. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.085123.
Zhou, Fei, & Aberg, Daniel. Crystal-field calculations for transition-metal ions by application of an opposing potential. United States. https://doi.org/10.1103/PhysRevB.93.085123
Zhou, Fei, and Aberg, Daniel. 2016.
"Crystal-field calculations for transition-metal ions by application of an opposing potential". United States. https://doi.org/10.1103/PhysRevB.93.085123. https://www.osti.gov/servlets/purl/1260500.
@article{osti_1260500,
title = {Crystal-field calculations for transition-metal ions by application of an opposing potential},
author = {Zhou, Fei and Aberg, Daniel},
abstractNote = {We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal-field parameters of transition-metal impurities in insulator hosts. Through constrained density functional calculations, OCP obtains the constraining Lagrange multipliers, which act as a cancellation potential against the crystal field and lead to spherical d-electron distribution. Furthermore, the method is applied to several insulators doped with Mn4+ and Mn2+ ions and shown to be in good agreement with experiment.},
doi = {10.1103/PhysRevB.93.085123},
url = {https://www.osti.gov/biblio/1260500},
journal = {Physical Review B},
issn = {2469-9950},
number = 8,
volume = 93,
place = {United States},
year = {Tue Feb 16 00:00:00 EST 2016},
month = {Tue Feb 16 00:00:00 EST 2016}
}
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Works referencing / citing this record:
A remarkably tunable emission from red to yellow to green in Mn4+-activated CaAl12O19 phosphor via co-doping Bi3+
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