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research article
Finite electric field in density functional calculations with periodic boundary conditions
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.
Type
research article
Web of Science ID
WOS:000221214600020
Authors
Publication date
2004
Published in
Volume
30
Issue
1-2
Start page
116
End page
119
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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