Ab initio studies of the electronic structure of the quaternary system LiBC4N4
Langue
en
Article de revue
Ce document a été publié dans
Journal of Alloys and Compounds. 2007, vol. 427, p. 61-66
Elsevier
Résumé en anglais
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...< Réduire
Mots clés en anglais
Density Functional Theory
LDA
ELF
Electronic structure
Ionic crystal
Geometry optimization
Origine
Importé de halUnités de recherche