Phonon anharmonicity of iron monosilicide

A self-consistent thermodynamic model of the crystal lattice of FeSi is developed. In the framework of this model calculations of the heat capacity, coefficient of thermal expansion and bulk modulus of FeSi in a wide temperature range are carried out. On the basis of comparison with the experimental data, electronic contribution to the heat capacity of FeSi is obtained, the temperature dependence of which is caused by the insulator to metal transition, accompanied by disappearance of the energy gap in the electronic spectrum. We have found strong phonon anharmonicity of FeSi, which is manifested in substantial reduction of the Debye temperature and Gruneisen parameter with increasing temperature. The obtained values for the Gruneisen parameter of the crystal lattice of FeSi correlate with the estimations of the Gruneisen parameters for individual branches of the phonon spectrum of FeSi measured in neutron and synchrotron experiments.