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Elastic constants and Fermi surface topology change in Calaverite AuTe 2: A density functional study
V.K. Gudelli,
Published in American Institute of Physics Inc.
2014
Volume: 1591
   
Pages: 1161 - 1163
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. © 2014 AIP Publishing LLC.
About the journal
JournalData powered by TypesetAIP Conference Proceedings
PublisherData powered by TypesetAmerican Institute of Physics Inc.
ISSN0094243X