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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4698

Title: Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
Authors: SHUKLA, A
Keywords: ferroelectric phase-transitions
geometric quantum phase
macroscopic polarization
first-principles
wave-function
crystalline insulators
electric polarization
lithium hydride
berry phase
solids
Issue Date: 2000
Publisher: AMERICAN PHYSICAL SOC
Citation: PHYSICAL REVIEW B, 61(19), 13277-13282
Abstract: We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab; initio Hartree-Fock values of the Born effective charges of ionic compounds LiH, LiF, LiCl, NaF, and NaCl. We find excellent agreement with the experimental values for all the compounds except LiCl and NaCl, for which the disagreement with the experiments is close to 10% and 16%, respectively. This may imply the importance of many-body effects in those systems.
URI: http://dx.doi.org/10.1103/PhysRevB.61.13277
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4698
http://hdl.handle.net/10054/4698
ISSN: 0163-1829
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