First-Principles Study of Elastic Properties of Rare-Earth Oxyorthosilicates R2SiO5

First-principles calculations of the crystal structure and elastic properties of a range of oxyorthosilicates R2SiO5 (R denotes rare-earth ion) are performed in the framework of density functional theory (DFT) with hybrid functionals. The elastic moduli, sound velocities, Debye temperature, and minimum thermal conductivity coefficient are calculated for Lu2SiO5 in good agreement with the experiment, and a prediction of these parameters for a range of R2SiO5 is made. It is shown that La2SiO5 and Pr2SiO5 have the minimum thermal conductivity from a range of oxyorthosilicates.

Automated summary

First-principles calculations using hybrid functionals within the framework of density functional theory were conducted on a range of oxyorthosilicates R2SiO5 (with R representing rare-earth ions) to determine their crystal structure and elastic properties. The results showed that La2SiO5 and Pr2SiO5 have the minimum thermal conductivity among the oxyorthosilicates studied.