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A comprehensive atomic-scale investigation of γ 1 -Al 4 Cu 9 , based on density functional theory and the independent-point-defect approximation, is performed. It provides a detailed description of the point defect structure and metastable parts of free energy in this compound, revealing an unusual shallow shape around stoichiometry. Including the energetics of the fcc Al–Cu...
First principles calculations of the structural, thermodynamic, electronic and vibrational properties of C1 b -NiTiSn half-Heusler compounds have been performed. The enthalpy of formation of C1 b -NiTiSn has been obtained. The phonon density of states has allowed to derive a value of the Debye temperature of the compound. The enthalpies of formation of point defects have been calculated...
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