Spin state of vacancies: From magnetic Jahn-Teller distortions to multiplets
- 15 September 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 62 (11) , 6854-6857
- https://doi.org/10.1103/physrevb.62.6854
Abstract
The spin configuration of isoelectronic vacancies surrounded by first-row atoms is studied within density-functional theory (DFT) using the local spin density approximation. Allowing for a symmetry break in the electronic system, a mixed-spin state is found to be lowest in energy. It is accompanied by a magnetization density with reduced symmetry indicating a magnetic Jahn-Teller effect. The DFT results are discussed in terms of many-body wave functions of a quantum-chemical treatment. Examples considered are neutral vacancies in diamond and cubic SiC.Keywords
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