Studies on thermodynamic properties of III-V compounds by first-principles response-function calculation

The temperature dependences of the Grueneisen parameter, heat capacity, bulk modulus and linear thermal expansion coefficient of sixteen III-V zincblende compounds are studied by first-principles response-function calculations. The fundamental relationships among these physical parameters are explored. Negative thermal expansions at lower temperature are found in most of these III-V phases except for the nitrides and boron compounds. By analyzing the cell-volume dependences of the phonon spectrum, it is found that the phases with a negative thermal expansion show a significant acoustic phonon weakening at the X-point in their phonon dispersion, while slight weakening is only seen around the L-point for those boron phases. There is no sign of phonon weakening in the nitrides. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)