Publication Type |
Journal Article |
School or College |
College of Engineering |
Department |
Materials Science & Engineering |
Creator |
Liu, Feng |
Title |
Self-consistent tight-binding method |
Date |
1995-10 |
Description |
A self-consistent tight-binding formalism is described. The self-consistency is achieved by the introduction of a chemical hardness matrix and a generalization of the Huckel model to make the tight-binding Hamiltonian an implicit functional of the charge density. Studies of the band structures of diamond and face-centered cubic Si demonstrate that the method has very good transferability and shows promise for applications to systems involving large charge transfer. Also, the method can easily be implemented to study spin-polarized systems. |
Type |
Text |
Publisher |
American Physical Society |
Journal Title |
Physical Review B |
Volume |
52 |
Issue |
15 |
First Page |
10677 |
Last Page |
10680 |
DOI |
10.1103/PhysRevB.52.10677 |
citatation_issn |
0163-1829 |
Subject |
Tight-binding method; Self-consistency; Huckel model |
Subject LCSH |
Solid state physics |
Language |
eng |
Bibliographic Citation |
Liu, F. (1995). Self-consistent tight-binding method. Physical Review B, 52(15), 10677-80. |
Rights Management |
(c) American Physical Society http://dx.doi.org/10.1103/PhysRevB.52.10677 |
Format Medium |
application/pdf |
Format Extent |
384,412 bytes |
Identifier |
ir-main,12219 |
ARK |
ark:/87278/s6fr0dtv |
Setname |
ir_uspace |
ID |
703647 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6fr0dtv |