In search of new candidates for ultra-hard materials: the ternary BC3N3 stoichiometry
Language
en
Article de revue
This item was published in
Journal of Physics and Chemistry of Solids. 2003, vol. 64, n° 9-10, p. 1539-1545
Elsevier
English Abstract
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 ...Read more >
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)...Read less <
English Keywords
Ultra hard materials
Inorganic compounds
Stoichiometry
BC3N3
Origin
Hal imported