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  4. Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation
 
research article

Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation

Marzari, N.  
•
Singh, D. J.
2000
Journal of Physics and Chemistry of Solids

We investigate the accuracy of the weighted-density approximation (WDA) in predicting the dielectric response of materials from first-principles. WDA is a genuinely non-local formulation for the exchange-correlation term of density-functional theory. Still, it can be cast into a computationally tractable scheme, allowing for practical applications in pseudopotential calculations. We have selected a group of materials with increasingly ionic character (C, GaAs, AlAs, and SrO), and we have calculated the static dielectric constant as a supercell limit of the electronic response to an applied electric field at finite q. The WDA response is found to be somewhat lower than LDA, in agreement with the experimental trend. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

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Type
research article
DOI
10.1016/s0022-3697(99)00301-7
Author(s)
Marzari, N.  
Singh, D. J.
Date Issued

2000

Published in
Journal of Physics and Chemistry of Solids
Volume

61

Issue

2

Start page

321

End page

325

Subjects

dielectric constant

•

electron-gas

•

functional formalism

•

lattice-dynamics

•

semiconductors

•

exchange

•

systems

•

energy

•

solids

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/82974
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