Journal
PHYSICS OF THE SOLID STATE
Volume 52, Issue 7, Pages 1359-1361Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S1063783410070061
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- Program Development of the Scientific Potential of the Higher School [2.1.1/1230]
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The specific heat at constant volume as a function of temperature, the elastic constants, compressibility coefficients, and bulk moduli of AgInSe(2) and AgInTe(2) crystals with a chalcopyrite structure have been calculated in terms of the density functional theory using the pseudopotential method. A comparison of the calculated specific heat for the tellurium compound with the results of measurements has demonstrated good agreement between theory and experiment. The bulk moduli of the AgInSe(2) and AgInTe(2) crystals calculated from first principles (60.4 and 50.1 GPa, respectively) somewhat exceed the results available in the literature, which were obtained earlier from approximate semiempirical formulas.
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