First-principles study of the thermal transport property of Y3Al5O12
Y3Al5O12的热输运性质的第一性原理研究

Based on density functional perturbation theory(DFPT) combined with the norm-conserving pseudopotential method,the lattice dynamic simulation is presented.The total phonon density of states,partial phonon density of states and phonon dispersion spectrum of YAG are obtained.By using the special point sampling method within the first Brillouin zone,the special heat capacity and the population averaged group speed of phonon of YAG are calculated.The anharmonic phonon mean free path is calculated theoretically ...