عنوان

Electronic structure calculations of solids using density-functional method

Number

TLpq303926592

.Language of Text, Soundtrack etc

انگلیسی

Title Proper

Electronic structure calculations of solids using density-functional method

General Material Designation

[Thesis]

First Statement of Responsibility

M. R. Salehpour

Subsequent Statement of Responsibility

S. Satpathy

Name of Publisher, Distributor, etc.

University of Missouri - Columbia

Date of Publication, Distribution, etc.

1991

Specific Material Designation and Extent of Item

80

Dissertation or thesis details and type of degree

Ph.D.

Body granting the degree

University of Missouri - Columbia

Text preceding or following the note

1991

Text of Note

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.

Condensation

Pure sciences

M. R. Salehpour

S. Satpathy

Electronic name

p

[Thesis]

276903

a

Y