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Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl

DSpace at IIT Bombay

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Title Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
 
Creator SHUKLA, A
 
Subject ferroelectric phase-transitions
geometric quantum phase
macroscopic polarization
first-principles
wave-function
crystalline insulators
electric polarization
lithium hydride
berry phase
solids
 
Description 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.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T10:19:09Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2011-07-17T10:19:09Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2000
 
Type Article
 
Identifier PHYSICAL REVIEW B, 61(19), 13277-13282
0163-1829
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
 
Language en