A linearized direct approach for calculating the static response in solids

The density functional theory (DFT) is used to calculate the change in electronic charge density caused by a static external field with an arbitrary q-wavevector symmetry. This change is expressed through first order corrections to one-particle wave functions which can be derived directly from the e...

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Bibliographic Details
Published inSolid state communications Vol. 74; no. 2; pp. 69 - 72
Main Author Savrasov, S.Yu
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Ltd 01.04.1990
Elsevier
Subjects
Applied sciences
Collective effects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Exchange, correlation, dielectric and magnetic functions, plasmons
Metals. Metallurgy
Physics
Charge density
Dielectric response
External field
Electric field
Density functional
Static field
Electrical field
Lattice dynamics
Phonon
Theoretical study
Transition metal
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Summary:The density functional theory (DFT) is used to calculate the change in electronic charge density caused by a static external field with an arbitrary q-wavevector symmetry. This change is expressed through first order corrections to one-particle wave functions which can be derived directly from the effective DFT equations. It is shown how these corrections can be constructed in the angular momentum representation by utilizing band methods. The theory is applied to lattice dynamics of transition metals. Numerical results that agree with experimental data are presented for transverse vibration modes in Nb and Mo.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0038-1098
1879-2766
DOI:10.1016/0038-1098(90)90607-D