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Electric displacement as the fundamental variable in electronic-structure calculations

NATURE PHYSICS, no. 4 (2009): 304-308

Cited: 98|Views22
WOS NATURE

Abstract

Finite-field calculations in periodic insulators are technically and conceptually challenging, owing to fundamental problems in defining polarization in extended solids. Although significant progress has been made recently with the establishment of techniques to fix the electric field E or the macroscopic polarization P in first-principle...More

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