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Abstract The zone-center phonon frequencies and the elastic properties of six ternary chalcopyrite compounds represented by ABSe2 (A = Cu and Ag; B = Al, Ga and In) are systematically calculated by… Click to show full abstract
Abstract The zone-center phonon frequencies and the elastic properties of six ternary chalcopyrite compounds represented by ABSe2 (A = Cu and Ag; B = Al, Ga and In) are systematically calculated by using the rigid ion model. In the present paper, we calculate four bond-stretching and three bond-bending interactions, along with three effective dynamical charges. The calculated results are compared and found to be in fairly good agreement with the available experimental and theoretical results. The elastic anisotropy of the studied compounds is analyzed and visualized by plotting three-dimensional surfaces representing the directional dependences of Young's modulus.
Journal Title: Materials Chemistry and Physics
Year Published: 2019
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