ELECTRONIC-STRUCTURE AND PHASE-TRANSITION IN MAGNESIUM SULFIDE

Authors
LICHANOT A DARGELOS A LARRIEU C ORLANDO R
Citation
A. Lichanot et al., ELECTRONIC-STRUCTURE AND PHASE-TRANSITION IN MAGNESIUM SULFIDE, Solid state communications, 90(3), 1994, pp. 189-193
Citations number
19
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
90
Issue
3
Year of publication
1994
Pages
189 - 193
Database
ISI
SICI code
0038-1098(1994)90:3<189:EAPIMS>2.0.ZU;2-S
Abstract
The electronic structure of the zinc-blende (B3) and rock salt (B1) cr ystal phases of the magnesium sulphide has been studied at the ab init io periodic Hartree-Fock level. Binding energies, bulk modulus, Mullik en populations and band structure have been calculated and compared. A t 0 K and P = 0 the B1 structure is less stable with respect to the B3 one by 0.25 eV. A phase transition B3 --> B1 is calculated to occur a round 1 GPa.