Anab initio Hartree–Fock study of α-MoO3
- 1 January 1997
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry
- Vol. 7 (6) , 959-967
- https://doi.org/10.1039/a607439a
Abstract
The structural and ground-state electronic properties of the layered orthorhombic molybdenum trioxide (α-MoO3) have been investigated using a periodic boundary condition ab initio Hartree–Fock method. The effect of electron correlation is estimated with a posteriori density functional corrections to the total enerKeywords
This publication has 0 references indexed in Scilit: