Electronic structure of the ladder-chain compound Sr14-xCaxCu24O41

Authors
Arai, M Tsunetsugu, H
Citation
M. Arai et H. Tsunetsugu, Electronic structure of the ladder-chain compound Sr14-xCaxCu24O41, COMP MAT SC, 14(1-4), 1999, pp. 159-162
Citations number
14
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
09270256 → ACNP
Volume
14
Issue
1-4
Year of publication
1999
Pages
159 - 162
Database
ISI
SICI code
0927-0256(199902)14:1-4<159:ESOTLC>2.0.ZU;2-T
Abstract
The electronic structure of the ladder-chain compound Sr14-xCaxCu24O41 is s tudied by ab initio calculations within the local density approximation. Th e effects of Ca substitution and structure modulation on electronic structu re are discussed. It is found that 0.05 holes per copper atom are on the la dder layers for fully substituted compound, Ca14Cu24O41. (C) 1999 Elsevier Science B.V. All rights reserved.