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
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Creator |
SHUKLA, A
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Subject |
ferroelectric phase-transitions
geometric quantum phase macroscopic polarization first-principles wave-function crystalline insulators electric polarization lithium hydride berry phase solids |
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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.
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Publisher |
AMERICAN PHYSICAL SOC
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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 |
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Type |
Article
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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 |
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Language |
en
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