Electronic structure calculations of solids using density-functional method

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" Electronic structure calculations of solids using density-functional method "
M. R. Salehpour S. Satpathy

Document Type	:	Latin Dissertation
Language of Document	:	English
Record Number	:	1112653
Doc. No	:	TLpq303926592
Main Entry	:	M. R. Salehpour
	:	S. Satpathy
Title & Author	:	Electronic structure calculations of solids using density-functional method\ M. R. SalehpourS. Satpathy
College	:	University of Missouri - Columbia
Date	:	1991
student score	:	1991
Degree	:	Ph.D.
Page No	:	80
Abstract	:	The electronic structures of the II-VI semiconductors in the Wurtzite structure (ZnO, ZnS, ZnSe, CdS, and CdSe) were calculated within the local-density approximation (LDA) using the linear muffin-tin orbitals (LMTO) method. The cation d states were included in the valence band. The calculation shows that for an accurate measurement of the ground state properties of these compounds the inclusion of the cation d states in the valence band is essential. Next, LDA-LMTO method was used to calculate the electronic structure of the CaF2/Si(lll) interface. The interface states for three different structural models of the Ca-terminated interface are examined. For each model a pair of two-dimensional interface bands is found. The unoccupied interface band around the zone center is a truly localized band while the occupied interface band is buried below the valence-band maximum. The nature of the two-dimensional interface states is also discussed. Finally, the electron band structures of hexagonal and cubic diamond are calculated. Despite similarity between the two crystal structures, significant differences in the electron bands are found. The lowest gap of hexagonal diamond is found to be 4.5eV, which is 1.1eV smaller than the lowest gap of cubic diamond and is from usd\Gammausd to K.
Subject	:	Condensation
	:	Pure sciences