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Title: Crystal-field calculations for transition-metal ions by application of an opposing potential

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 Mn 4+ and Mn 2+ ions and shown to be in good agreement with experiment.
Authors:
 [1] ;  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-678863
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
AC52-07NA27344
Type:
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)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1260500
Alternate Identifier(s):
OSTI ID: 1238086

Zhou, Fei, and Aberg, Daniel. Crystal-field calculations for transition-metal ions by application of an opposing potential. United States: N. p., 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. doi: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. doi: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},
journal = {Physical Review B},
number = 8,
volume = 93,
place = {United States},
year = {2016},
month = {2}
}