You are here
Application of QKKR method to complex crystals
| Title: | Application of QKKR method to complex crystals. |
 139 views 24 downloads |
|---|---|---|
| Name(s): |
Wang, Yang Florida Atlantic University, Degree Grantor Faulkner, J. Samuel, Thesis Advisor |
|
| Type of Resource: | text | |
| Genre: | Electronic Thesis Or Dissertation | |
| Issuance: | monographic | |
| Date Issued: | 1989 | |
| Publisher: | Florida Atlantic University | |
| Place of Publication: | Boca Raton, Fla. | |
| Physical Form: | application/pdf | |
| Extent: | 98 p. | |
| Language(s): | English | |
| Summary: | The QKKR method is a recently invented band theory with remarkable advantages of fast computational speed and no special requirements on the one electron potential. It has been successfully applied to the band structure calculation for simple crystals. A program for QKKR band theory calculations for complex crystals (more than one atom per unit cell) is developed and applied to PdH. It is shown that, compared with the KKR method, the QKKR method is more efficient and yields very accurate results in the range of energies in which we are interested. Unlike other band theories, the QKKR requires the expansion of a three dimensional step function in real spherical harmonics. A general method for evaluating this expansion is established in this thesis. | |
| Identifier: | 14529 (digitool), FADT14529 (IID), fau:11327 (fedora) | |
| Note(s): | Thesis (M.S.)--Florida Atlantic University, 1989. | |
| Subject(s): |
Crystallography, Mathematical Multiple scattering (Physics) |
|
| Held by: | Florida Atlantic University Libraries | |
| Persistent Link to This Record: | http://purl.flvc.org/fcla/dt/14529 | |
| Sublocation: | Digital Library | |
| Use and Reproduction: | Copyright © is held by the author with permission granted to Florida Atlantic University to digitize, archive and distribute this item for non-profit research and educational purposes. Any reuse of this item in excess of fair use or other copyright exemptions requires permission of the copyright holder. | |
| Use and Reproduction: | http://rightsstatements.org/vocab/InC/1.0/ | |
| Host Institution: | FAU | |
| Is Part of Series: | Florida Atlantic University Digital Library Collections. |
