Ab initio studies of the electronic structure of the quaternary system LiBC4N4
Language
en
Article de revue
This item was published in
Journal of Alloys and Compounds. 2007, vol. 427, p. 61-66
Elsevier
English Abstract
Starting from experimental data on the synthesis of solid LiBC4N4, an ab initio study has been carried out within the DFT-LDA framework of its structure and completed by accounting for other potential cubic arrangements...
Starting from experimental data on the synthesis of solid LiBC4N4, an ab initio study has been carried out within the DFT-LDA framework of its structure and completed by accounting for other potential cubic arrangements...Read less <
English Keywords
Density Functional Theory
LDA
ELF
Electronic structure
Ionic crystal
Geometry optimization
Origin
Hal imported