Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7

A systematical ab initio analysis of ZrP2O7 is presented in this work. Density functional theory (DFT) computations were performed for the electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7. The lattice constants determined from the theoretical calculation are consistent with the experimental results. Based on the analyses on the electronic density of states, charge density and electron localization function of ZrP2O7, heterogeneous bonding nature is revealed and confirmed by the phonon density of states. We also reported the second-order elastic constants and polycrystalline mechanical properties of ZrP2O7 for the first time. According to the calculated polycrystalline moduli, the minimum thermal conductivity of ZrP2O7 is estimated to be 1.15 W m−1 K−1. Our theoretical results illustrate that ZrP2O7 is a promising candidate as thermal barrier coating and high temperature binding material.