Abstract
We study from first-principles calculations the behavior of the trigonal phase of ${\mathrm{AuTe}}_{2}$ 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.
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