Index of /~dhv/uspp/uspp-cur/Work/056-Ba/056-Ba-ca-sp-vgrp

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                10-Jul-2002 16:52     2k  
[TXT] ba_ae_s2.adat           10-Jul-2002 16:52     1k  
[TXT] ba_ps.adat              10-Jul-2002 16:52     1k  

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Author and contact information
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David Vanderbilt
dhv@physics.rutgers.edu
July 2002

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Introductory information
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Generated in neutral s2 configuration; semicore sp shells included.

This Ba potential was generated in the early 1990's by some member
of my group, probably D. King-Smith.  I believe it has been used
successfully in studies of BaTiO3 and other perovskites.

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Intended environment
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Mostly for Ba in oxides where it is in the 2+ formal oxidation
state.  It should probably be OK for metallic Ba too, but I don't
think we ever tried it for that.

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Summary of atomic transferability tests
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Nothing to report.

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Solid-state tests
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Nothing to report.

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Miscellaneous
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Nothing to report.