Quasiparticle band structure of ZnS and ZnSe

Journal Article · Mon Jul 01 04:00:00 EDT 2002 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.66.195215· OSTI ID:882262

Luo, Weidong; Ismail-Beigi, Sohrab; Cohen, Marvin L; Louie, Steven G

We calculate the quasiparticle band structure of ZnS and ZnSe using the plane-wave pseudopotential method and the GW approximation for the self-energy. The Zn semicore 3d states are treated as valence states. A systematic study of the role of various approximations is presented, including the local density approximation (LDA) and generalized gradient approximation (GGA) for the ground-state properties, the role of self-consistency both in the dielectric function and the self-energy Sigma, the effect of off-diagonal matrix elements of Sigma -V{sub xc} in the Kohn-Sham orbital basis, and the plasmon-pole approximation. This study demonstrates that the LDA and GGA give similar results, and that self-consistency in updating the quasiparticle energies improves the accuracy of the band gap as well as the energies of the semicore 3d states. The calculated quasiparticle band gaps of ZnS and ZnSe agree well with experimental values when the GW approximation is used. There is some discrepancy for the calculated quasiparticle energies of the semicore states and some possible reasons are discussed.

• Research Organization: Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE Director. Office of Science. Office of Basic EnergySciences. Materials Science and Engineering Division; National ScienceFoundation. National Center for Supercomputing Applications
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 882262
• Report Number(s): LBNL--55048; BnR: KC0202030
• Journal Information: Physical Review B, Journal Name: Physical Review B Vol. 66
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACCURACY
DIELECTRIC MATERIALS
MATRIX ELEMENTS
SELF-ENERGY
VALENCE