First-principle investigation of doping effects on mechanical and thermodynamic properties of Y2SiO5
We investigate the variation of elastic stiffness moduli and the thermodynamic properties of yttrium orthosilicate (Y2SiO5, YSO) under various doping concentrations of Eu3+ ions. The model is based on a low temperature approximation (T<<θD), and the plane-wave density functional theory (DFT) is used to carry out the calculations. The results show that the Eu3+ ions primarily occupy the Y1 site of
