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First-Principles Approach to Insulators in Finite Electric Fields
Open accessAbstract
We describe a method for computing the response of an insulator to a static, homogeneous electric field. It consists of iteratively minimizing an electric enthalpy functional expressed in terms of occupied Bloch-like states on a uniform grid of k points. The functional has equivalent local minima below a critical field E(c) that depends inversely on the density of k points; the disappearance of the minima at E(c) signals the onset of Zener breakdown. We illustrate the procedure by computing the piezoelectric and nonlinear dielectric susceptibility tensors of III-V semiconductors.
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Nenciu, G. (1991) · Reviews of Modern Physics · doi:10.1103/revmodphys.63.91 · Cited by 374
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Metadata
- Authors
- Souza, I., Íñiguez, J., & Vanderbilt, D.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2002-08-26
- Volume
- 89
- Issue
- 11
- Pages
- 117602-117602
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1997629773
- Cited by
- 501
- References
- 1
- FWCI
- 7.16
- Type
- journal article
- Language
- en
- Open access
- green
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