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
Link To Document :
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