Electronic structure of CuGeO3 in the spin-peierls phase : Calculation within the LDA and LDA + U scheme
In: Proceedings of the 17th International Conference on Magnetism (ICM 2006), Kyoto, 20-25 August 2006. Part II (Chapters 2-5)Journal of magnetism and magnetic materials 310(2):1632-1634; Jg. 310 (2007) 2, S. 1632-1634
Konferenz
- print, 22 ref 2
Zugriff:
The electronic structure of CuGeO3 in the spin-Peierls (SP) phase with the space group of Bbcm is calculated for the first time within the local-density approximation (LDA) and the LDA + U scheme where the local 3d-3d Coulomb interaction U is introduced on the Cu sites. Although the insulating antiferromagnetic solution is obtained in the LDA, the obtained bandgap of 0.19eV and a magnetic moment of 0.39 μB/Cu are much smaller than the experimental bandgap or 3.7 eV and the magnetic moment of 0.7 μB/Cu, respectively. With the value of U = 6.7 eV determined using an electron spectroscopy, the LDA + U calculation yields a charge-transfer bandgap of 1.63 eV and gives a magnetic moment of 0.72 μB/Cu. The essential electronic and magnetic properties of CuGeO3 in the SP phase can be described by means of the LDA + U scheme.
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Electronic structure of CuGeO3 in the spin-peierls phase : Calculation within the LDA and LDA + U scheme
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Autor/in / Beteiligte Person: | NISIKAWA, Yunori ; USUDA, Manabu ; OGURI, Akira |
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Quelle: | Proceedings of the 17th International Conference on Magnetism (ICM 2006), Kyoto, 20-25 August 2006. Part II (Chapters 2-5)Journal of magnetism and magnetic materials 310(2):1632-1634; Jg. 310 (2007) 2, S. 1632-1634 |
Veröffentlichung: | Amsterdam: Elsevier Science, 2007 |
Medientyp: | Konferenz |
Umfang: | print, 22 ref 2 |
ISSN: | 0304-8853 (print) |
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