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Phys. Rev. B 75, 115116 (2007) [6 pages]

First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields

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Xinjie Wang and David Vanderbilt
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

Received 17 December 2006; published 14 March 2007

Wepresent a perturbative treatment of the response properties of insulatingcrystals under a dc bias field, and use this tostudy the effects of such bias fields on the Borneffective charge tensor and dielectric tensor of insulators. We startout by expanding a variational field-dependent total-energy functional with respectto the electric field within the framework of density-functional perturbationtheory. The second-order term in the expansion of the totalenergy is then minimized with respect to the first-order wavefunctions, from which the Born effective charge tensor and dielectrictensor are easily computed. We demonstrate an implementation of themethod and perform illustrative calculations for the III-V semiconductors AlAsand GaAs under finite bias field.

©2007 The American Physical Society

URL:	http://link.aps.org/doi/10.1103/PhysRevB.75.115116
DOI:	10.1103/PhysRevB.75.115116
PACS:	71.15.-m; 71.55.Eq; 77.22.-d; 78.20.Ci 71.15.-m Methods of electronic structure calculations (condensed matter) 71.55.Eq Impurity and defect levels in III–V semiconductors 77.22.-d Dielectric properties of solids and liquids 78.20.Ci Optical constants including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity YEAR: 2007
KEYWORDS:	ab initio calculations, perturbation theory, III-V semiconductors, permittivity, variational techniques, total energy, wave functions, gallium arsenide, aluminium compounds

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