ELECTRONIC-STRUCTURE OF ALPHA-MNS (ALABANDITE) - AN AB-INITIO STUDY

Authors
TAPPERO R DARCO P LICHANOT A
Citation
R. Tappero et al., ELECTRONIC-STRUCTURE OF ALPHA-MNS (ALABANDITE) - AN AB-INITIO STUDY, Chemical physics letters, 273(1-2), 1997, pp. 83-90
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
273
Issue
1-2
Year of publication
1997
Pages
83 - 90
Database
ISI
SICI code
0009-2614(1997)273:1-2<83:EOA(-A>2.0.ZU;2-0
Abstract
The structural, electronic and magnetic properties of alpha-MnS are in vestigated using an ab initio periodic Linear combination of atomic or bitals self-consistent field approach. The geometry is optimized and t he electronic structure discussed in terms of charge and spin density maps, band structure and density of states. The relative stability of the antiferromagnetic AF(2) phase with respect to the ferromagnetic on e is discussed as a function of the metal-metal distance. (C) 1997 Els evier Science B.V.