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An original approach to the theoretical calculations of the heat conductivity of crystals based on the first principles molecular dynamics has been proposed. The proposed approach exploits the kinetic theory of phonon heat conductivity and permits calculating several material properties at certain temperature: specific heat, elastic constant, acoustic velocity, mean phonon scattering time and coefficient of thermal conductivity. The method has been applied to silicon and phosphorus dopeddoi:10.1515/msp-2017-0115 fatcat:vqq7yrgxsfdm5ijujh3gzpiwia