Title of article
Finite electric field in density functional calculations with periodic boundary conditions
Author/Authors
Umari، نويسنده , , P. and Pasquarello، نويسنده , , Alfredo، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2004
Pages
4
From page
116
To page
119
Abstract
Homogeneous electric fields are treated within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants.
Journal title
Computational Materials Science
Serial Year
2004
Journal title
Computational Materials Science
Record number
1680407
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