In search of new candidates for ultra-hard materials: the ternary BC3N3 stoichiometry
Idioma
en
Article de revue
Este ítem está publicado en
Journal of Physics and Chemistry of Solids. 2003, vol. 64, n° 9-10, p. 1539-1545
Elsevier
Resumen en inglés
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 ...Leer más >
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)...< Leer menos
Palabras clave en inglés
Ultra hard materials
Inorganic compounds
Stoichiometry
BC3N3
Orígen
Importado de HalCentros de investigación