In search of new candidates for ultra-hard materials: the ternary BC3N3 stoichiometry
Langue
en
Article de revue
Ce document a été publié dans
Journal of Physics and Chemistry of Solids. 2003, vol. 64, n° 9-10, p. 1539-1545
Elsevier
Résumé en anglais
Starting from formerly investigated graphitic like C3N4, selective substitution of nitrogen with boron led to model structures for the experimentally observed BC3N3 stoichiometry. Investigations of the geometry optimisation ...Lire la suite >
Starting from formerly investigated graphitic like C3N4, selective substitution of nitrogen with boron led to model structures for the experimentally observed BC3N3 stoichiometry. Investigations of the geometry optimisation and of the electronic properties were carried out using pseudo potential and full potential computations in the framework of the local density functional theory for the two and three dimensional structures (2D and 3D)...< Réduire
Mots clés en anglais
Ultra hard materials
Inorganic compounds
Stoichiometry
BC3N3
Origine
Importé de halUnités de recherche