Premium
Electronic and structural properties of defects in c‐BN
Author(s) -
Mota R.,
Piquini P.,
Schmidt T. M.,
Fazzio A.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:5<941::aid-qua57>3.0.co;2-y
Subject(s) - vacancy defect , ab initio , boron , boron nitride , nitrogen , cluster (spacecraft) , hartree–fock method , atomic physics , chemistry , electronic structure , ab initio quantum chemistry methods , symmetry (geometry) , density functional theory , molecular physics , computational chemistry , materials science , crystallography , physics , molecule , nanotechnology , geometry , organic chemistry , mathematics , computer science , programming language
Using a molecular cluster with 71 atoms, we studied the electronic and structural properties of nitrogen vacancy, boron antisite, and oxygen in cubic boron nitride through an ab initio Hartree–Fock calculation. We found that all defects introduce a deep state above the middle‐energy gap. These defects present a C 3 v local symmetry. In the case of nitrogen vacancy, the possibility of the F‐center formation is discussed. All the calculations were performed using the program code GAMESS. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 941–946, 1997