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Electronic Structure of the Ideal Vacancies in (Hg, Cd)Te
Author(s) -
Erbarut E.
Publication year - 1991
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/pssb.2221640125
Subject(s) - pseudopotential , atomic orbital , vacancy defect , ideal (ethics) , gaussian , hamiltonian (control theory) , basis set , linear combination of atomic orbitals , atomic physics , electronic structure , electron , physics , quantum mechanics , density functional theory , condensed matter physics , mathematics , mathematical optimization , philosophy , epistemology
The localized orbital method (LOM) based upon an atomic‐like basis set and empirical pseudopotential Hamiltonian in conjunction with the Green's function method is employed for the study of electron states of ideal vacancies in (Hg, Cd)Te. This method is used for the first time for a calculation of ideal vacancies in (Hg, Cd)Te. Bloch sums are formed from Gaussian orbitals of s and p symmetry on each atomic site. A systematic study shows that an accurate description of band energies and density of states can be obtained, with the use of a minimal Gaussian set. Since the relativistic terms are neglected the weighted average of the spin splitted levels of HgTe and CdTe are used for the calculation of band energies and densities of states. The calculated ideal vacancy states are in general agreement with what is known about defect levels in (Hg, Cd)Te.