Crystal field splitting in correlated systems with negative charge-transfer gap
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Crystal field splitting in correlated systems with negative charge-transfer gap
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| Автор |
Ushakov, A. V.
Streltsov, S. V. Khomskii, D. I. |
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| Тематика |
AB INITIO
BAND STRUCTURE CALCULATION BONDING STATE CHARGE-TRANSFER GAP CORRELATED SYSTEMS COULOMB TERMS COVALENCIES CRYSTAL-FIELD SPLITTING D-ELECTRONS THEORETICAL PREDICTION TOTAL VALUES AMPLIFICATION CESIUM ELECTRON MOBILITY TRANSITION METAL COMPOUNDS TRANSITION METALS CHARGE TRANSFER |
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| Описание |
Special features of the crystal field splitting of d-levels in the transition metal compounds with small or negative charge-transfer gaps ΔCT are considered. We show that in this case the Coulomb term and the covalent contribution to the t2geg splitting have different signs. In order to check theoretical predictions we carried out abinitio band structure calculations for Cs2Au2Cl 6, in which the charge-transfer gap is negative, so that the d-electrons predominantly occupy low-lying bonding states. For these states the eg-levels lie below the t2g ones, which demonstrates that at least in this case the influence of the pd covalency on the total value of the crystal field splitting is stronger than the Coulomb interaction (which would lead to the opposite level order). We also show that the states in the conduction band are made predominantly of p-states of ligands (Cl), with a small admixture of d-states of Au. © 2011 IOP Publishing Ltd.
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| Дата |
2024-04-24T12:38:22Z
2024-04-24T12:38:22Z 2011 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Ushakov, A. V., Streltsov, S. V., & Khomskii, D. I. (2011). Crystal field splitting in correlated systems with negative charge-transfer gap. Journal of Physics. Condensed Matter: An Institute of Physics Journal, 23(44), 445601. doi:10.1088/0953-8984/23/44/445601
0953-8984 Final All Open Access, Green https://arxiv.org/pdf/1106.4648 http://elar.urfu.ru/handle/10995/132566 10.1088/0953-8984/23/44/445601 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
IOP Publishing
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| Источник |
Journal of Physics: Condensed Matter
Journal of Physics Condensed Matter |
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