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research article

Finite electric field in density functional calculations with periodic boundary conditions

Umari, P.
•
Pasquarello, Alfredo  
2004
Computational Materials Science

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. (C) 2004 Published by Elsevier B.V.

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Type
research article
DOI
10.1016/j.commatsci.2004.01.018
Web of Science ID

WOS:000221214600020

Author(s)
Umari, P.
Pasquarello, Alfredo  
Date Issued

2004

Published in
Computational Materials Science
Volume

30

Issue

1-2

Start page

116

End page

119

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43474
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