Gudelli, V K and V, Kanchana
(2014)
Elastic Constants and Fermi Surface Topology Change in Calaverite Aute 2: A Density Functional Study.
In: AIP Conference Proceedings, 17-21, December 2013, Patiala, Punjab; India.
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Abstract
Structural, elastic, electronic and Fermi surface studies of AuTe2 have been carried out by means of first principles calculations based on density functional theory. The calculated ground state properties agree well with the experiment. Fermi surface and elastic constants are predicted for the first time and from the calculated elastic constants we find the compound to be mechanically stable satisfying the stability criteria of monoclinic structure. In addition, we also find the c-axis to be more compressible than the other two which is also speculated from the present work. The metallic behaviour of this compound is confirmed from the electronic band structure calculation as we find the bands to cross the Fermi level (EF). In addition, we also observe a FS topology change under pressure which is also explained in the present work
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