Structural, electronic, and dynamical properties of calaverite AuTe 2 under pressure

Razvan Caracas, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

We study from first-principles calculations the behavior of the trigonal phase of AuTe2 under pressure, up to 75 GPa. We determine its structural evolution and predict an isosymmetrical phase transition at about 55-60 GPa, associated with a large hysteresis. We analyze the electronic properties: valence-electron-density distribution and electronic band structure. We discuss the transformations induced by the pressure in the Fermi surface, and finally determine the phonon-dispersion relations for the 50 and 75 GPa theoretical structures.

Original languageEnglish
Article number144114
Pages (from-to)144114-1-144114-7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number14
DOIs
Publication statusPublished - Apr 2004
Externally publishedYes

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