Ab initio studies of the electronic structure of the quaternary system LiBC4N4
Idioma
en
Article de revue
Este ítem está publicado en
Journal of Alloys and Compounds. 2007, vol. 427, p. 61-66
Elsevier
Resumen en inglés
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...< Leer menos
Palabras clave en inglés
Density Functional Theory
LDA
ELF
Electronic structure
Ionic crystal
Geometry optimization
Orígen
Importado de HalCentros de investigación