Electronic structure of the rocksalt-structure semiconductors ZnO and CdO
Document Type
Article
Publication Date
1-1-1991
Abstract
ZnO, which normally occurs in the hexagonal wurtzite structure, can be transformed to the cubic rocksalt (NaCl) structure by the application of high pressure; this cubic phase has been reported to be metastable at atmospheric pressure. The band structure of this phase is calculated by the ab initio correlated Hartree-Fock method. Not surprisingly, the band structure of rocksalt ZnO is very similar to that of CdO, which has the same crystal structure; we present a band-structure calculation for CdO, which we believe is more accurate than any in the literature. A hallmark of these band structures is that the valence-band maximum is not at the center of the Brillouin zone, in contrast to the situation in tetrahedrally coordinated II-VI semiconductors. We confirm by direct calculation that this peculiarity of the band structure is a consequence of the hybridization of oxygen 2p-derived orbitals with Zn 3d or Cd 4d states, combined with octahedral point symmetry. © 1991 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Jaffe, J.,
Pandey, R.,
&
Kunz, A.
(1991).
Electronic structure of the rocksalt-structure semiconductors ZnO and CdO.
Physical Review B,
43(17), 14030-14034.
http://doi.org/10.1103/PhysRevB.43.14030
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10013
