TY - JOUR
T1 - Semi-empirical tightbinding bandstructures for II-VI zincblende compounds
AU - Ekpenuma, Sylvester N.
AU - Myles, Charles W.
N1 - Funding Information:
Acknowlecfgemenrs-Waer e gratefult o TexasI nstruments, Inc., for a grant which partiallys upportedt his work.
PY - 1990
Y1 - 1990
N2 - We have used a modified version of the sp3s* semi-empirical nearest-neighbor tightbinding formalism to compute the bandstructures of the II-VI zincblende compounds ZnTe, ZnSe, ZnS, and HgSe. Our scheme includes the effects of spin-orbit coupling and, in contrast to previous sp3s* schemes which fit differences in diagonal tightbinding matrix elements to atomic energy differences, it fits every tightbinding parameter to available band structure data. The resulting parameters show that the scaling factors for the diagonal matrix elements used in previous sp3s* calculations are approximately valid for the compounds considered. The resulting bandstructures are in reasonable agreement with published pseudopotential calculations.
AB - We have used a modified version of the sp3s* semi-empirical nearest-neighbor tightbinding formalism to compute the bandstructures of the II-VI zincblende compounds ZnTe, ZnSe, ZnS, and HgSe. Our scheme includes the effects of spin-orbit coupling and, in contrast to previous sp3s* schemes which fit differences in diagonal tightbinding matrix elements to atomic energy differences, it fits every tightbinding parameter to available band structure data. The resulting parameters show that the scaling factors for the diagonal matrix elements used in previous sp3s* calculations are approximately valid for the compounds considered. The resulting bandstructures are in reasonable agreement with published pseudopotential calculations.
KW - Brillouin zone
KW - Electronic structure
KW - bandstructure
KW - tightbinding
KW - zincblende compounds
UR - http://www.scopus.com/inward/record.url?scp=0025559066&partnerID=8YFLogxK
U2 - 10.1016/0022-3697(90)90078-T
DO - 10.1016/0022-3697(90)90078-T
M3 - Article
AN - SCOPUS:0025559066
VL - 51
SP - 93
EP - 100
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
SN - 0022-3697
IS - 2
ER -