Thumbnail
Access Restriction
Open

Author Ünlü, Hilmi
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ MATERIALS SCIENCE ♦ COMPUTERIZED SIMULATION ♦ COULOMB FIELD ♦ ELECTRONIC STRUCTURE ♦ HARTREE-FOCK METHOD ♦ HETEROJUNCTIONS ♦ INTERATOMIC FORCES ♦ SEMICONDUCTOR MATERIALS
Abstract We propose a non-orthogonal sp{sup 3} hybrid bond orbital model to determine the electronic properties of semiconductor heterostructures. The model considers the non-orthogonality of sp{sup 3} hybrid states of nearest neighboring adjacent atoms using the intra-atomic Coulomb interactions corrected Hartree-Fock atomic energies and metallic contribution to calculate the valence band width energies of group IV elemental and group III-V and II-VI compound semiconductors without any adjustable parameter.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-03-25
Publisher Place United States
Volume Number 1722
Issue Number 1


Open content in new tab

   Open content in new tab