|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'501'711
Articles rated: 2609
19 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Singlet and triplet doped-hole configurations in La_2Cu_0.5Li_0.5O_4 | | V.I. Anisimov
; S.Yu. Ezhov
; T.M. Rice
; | | Date: |
20 Sep 1996 | | Subject: | cond-mat | | Abstract: | The ordered alloy La_2Li_{0.5}Cu_{0.5}O_4 is found to be a band insulator in local density approximation (LDA) calculations with the unoccupied conduction band having predominantly d_{x^2-y^2}-symmetry and substantial weight in O 2p-orbitals. This is equivalent to a predominant local singlet configuration d^9L or a low spin Cu^{3+}-ion with both holes in orbits having d_{x^2-y^2}-symmetry, i.e. Zhang-Rice singlets. A fairly modest reduction of the apical Cu-O bondlength is sufficient to stabilize a high spin triplet Cu^{3+}-ionic configuration with holes in both d_{x^2-y^2} and d_{3z^2-r^2} orbits in LDA + U calculations. This leads us to identify the low energy triplet excitation found in NQR studies by Yoshinari et al. as a local high spin Cu^{3+} -ionic configuration accompanied by a substantial reduction of the apical Cu-O separation, i.e. a anti-Jahn-Teller triplet polaron. | | Source: | arXiv, cond-mat/9609202 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER