STABILITY AND CHARGE-TRANSFER IN THE MISFIT COMPOUND (LAS)(SRS)(0.2)CRS2 - AB-INITIO BAND-STRUCTURE CALCULATIONS

Authors
CARIO L JOHRENDT D LAFOND A FELSER C MEERSCHAUT A ROUXEL J
Citation
L. Cario et al., STABILITY AND CHARGE-TRANSFER IN THE MISFIT COMPOUND (LAS)(SRS)(0.2)CRS2 - AB-INITIO BAND-STRUCTURE CALCULATIONS, Physical review. B, Condensed matter, 55(15), 1997, pp. 9409-9414
Citations number
20
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
55
Issue
15
Year of publication
1997
Pages
9409 - 9414
Database
ISI
SICI code
0163-1829(1997)55:15<9409:SACITM>2.0.ZU;2-#
Abstract
Local-density approximation ab initio band-structure calculations have been carried out on the misfit compound (LaS)(SrS)(0.2)CrS2. It appea rs that this phase can be regarded as an infinite two-dimensional inte rcalation compound. One electron is transferred from the LaS slab to t he CrS2 slab. For the (LaS) (La2/3(1-y)SryS)(0.2)CrS2 derivatives Sr a toms can substitute La atoms up to y=1. This study confirms the existe nce of La vacancies in the nondoped compound and is consistent with th e observed nonmetallic character of this phase.