Ab-initio Study of Electronic Structure of ScAuSn

Details Ab-initio Study of Electronic Structure of ScAuSn Ab-initio Study of Electronic Structure of ScAuSn

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..667u&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 667-667 (2007).

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Density Functional Theory, Local Density Approximation, Gradient And Other Corrections, Intermetallic Compounds

Scientific paper

The structural and electronic properties of ScAuSn in the space group F 4 3m have been studied, using density functional theory within the generalized gradient approximation. The lattice constant of this material is found to be 6.50 Å, which compares very well with the experimental value of 6.56 Å. We have also carried out band structure and density of states calculations for ScAuSn.

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