Thermal conductivity of rare earth zirconate pyrochlore from first principles

The quasi-harmonic approximation combined with first-principles calculations are employed to study the thermal conductivities of rare earth zirconate. The thermal conductivities are estimated using Slack’s model. Good agreement between theory and experiments is observed at high temperature. The anisotropy of minimum thermal conductivity of Ln2Zr2O7 pyrochlore is discussed based on Clarke’s model. The thermal conductivities are plotted in three-dimensional space and the projections at (0 0 1) and (1 1 0) crystal planes are also illustrated.