First-principles study of quasi-one-dimensional β-Na0.33V2O5

Autor:	Chunxin Ma, Ruijuan Xiao, H. X. Yang, C. Y. Liang, H. R. Zhang, J. Q. Li, Zhuang-Zhi Li
Rok vydání:	2006
Předmět:	Superconductivity Coupling Electronic correlation Condensed matter physics Chemistry Materials Chemistry Density functional theory Fermi surface General Chemistry Electronic structure Condensed Matter Physics Electronic band structure Spectroscopy
Zdroj:	Solid State Communications. 138:563-566
ISSN:	0038-1098
Popis:	The electronic structure of beta-Na0.33V2O5 has been evaluated using the first-principle density functional theory approach. All energy bands near the Fermi surface (FS) disperse principally along the b-axis direction indicating the quasi-one-dimensionality of this system. The theoretical simulation of the optical property yields reasonable explanations for the notable features revealed in the measurements of the optical spectroscopy. Superconductivity appearing under a pressure of 8 GPa has been discussed in connection with the pressure-induced structural and bands alternations. It is suggested that the strong interchain coupling could play a key role in the appearance of superconductivity. The electron correlation effects on the electronic structure have also been calculated and discussed in comparison with photoemission data. (c) 2006 Elsevier Ltd. All rights reserved.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3d6aa188c6cec2f177705d7a1e825f5d https://doi.org/10.1016/j.ssc.2006.05.001 Zobrazit plný text záznamu Full Text from ScienceDirect