Self-consistent tight-binding method

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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
Format Medium application/pdf
Format Extent 384,412 bytes
Identifier ir-main,12219
ARK ark:/87278/s6fr0dtv
Setname ir_uspace
Date Created 2012-06-13
Date Modified 2021-05-06
ID 703647
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