Thermodynamic and elastic properties of AgInSe2 and AgInTe2

被引：10
|
作者：
Kopytov, A. V. [1 ]
Kosobutsky, A. V. [1 ]
机构：
[1] Kemerovo State Univ, Kemerovo 650043, Russia
来源：
PHYSICS OF THE SOLID STATE | 2010年 / 52卷 / 07期
关键词：
CHALCOPYRITE SEMICONDUCTORS; BULK MODULUS;
D O I：
10.1134/S1063783410070061
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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.
引用
收藏
页码：1359 / 1361
页数：3
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