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.


Published in:
Computational Materials Science, 30, 1-2, 116-119
Year:
2004
ISSN:
0927-0256
Other identifiers:
Laboratories:




 Record created 2009-10-08, last modified 2018-09-13


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