Ab initio studies of the electronic structure of the quaternary system LiBC4N4

Samir F. Matar (1) , Emmanuel Betranhandy (1) , M. Nakhl (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 LCPM - Laboratoire de Chimie Physique des Matériaux

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...

Mots clés: Density Functional Theory; LDA; ELF; Electronic structure; Ionic crystal; Geometry optimization

Domaines: Matériaux

Samir F. Matar, Emmanuel Betranhandy, M. Nakhl. Ab initio studies of the electronic structure of the quaternary system LiBC4N4. Journal of Alloys and Compounds, 2007, 427, pp.61-66. ⟨10.1016/j.jallcom.2006.03.033⟩. ⟨hal-00125087⟩