Journal article
Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals
Abstract
The bond interaction method has been applied to the study of hexagonal and cubic BeO, BN and diamond. It is found that the CNDO method yields the cubic structure as the more stable forms of BN and diamond; the BeO calculation did not converge well. It is concluded that the method is limited to the study of relatively covalent systems.
Authors
Hashimoto M; Santry DP
Journal
Theoretical Chemistry Accounts, Vol. 50, No. 1, pp. 39–48
Publisher
Springer Nature
Publication Date
March 1978
DOI
10.1007/bf00552493
ISSN
1432-881X