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Electronic Structure and Stability of Be Impurities in Cubic Boron Nitride
Author(s) -
Castineira J.L.P.,
Leite J.R.,
da Silva J.L.F.,
Scolfaro L.M.R.,
Alves J.L.A.,
Alves H.W.L.
Publication year - 1998
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199812)210:2<401::aid-pssb401>3.0.co;2-k
Subject(s) - impurity , boron nitride , acceptor , boron , electronic structure , materials science , lattice (music) , crystal structure , condensed matter physics , atom (system on chip) , band gap , chemical physics , molecular physics , crystallography , chemistry , computational chemistry , nanotechnology , physics , optoelectronics , organic chemistry , acoustics , computer science , embedded system
Stability and electronic properties of Be impurity in zincblende BN are investigated by means of first‐principle full potential LAPW and LDA total‐energy calculations. We find that Be replacing B in the lattice has very low formation energy and leads to a shallow acceptor level close to the crystal valence band edge. Be replacing the host N atom and Be at the interstitial T d sites have higher formation energies and are not ascribed to any shallow acceptor level activity in the material.