La/Sm/Er Cation Doping Induced Thermal Properties of SrTiO3 Perovskite

The La/Sm/Er cations with different radii doping SrTiO3 (STO) as model Sr0.9R0.1TiO3 (R = La, Sm, Er) were designed to investigate structural characteristics and thermal properties by the molecular dynamics simulation with the Green-Kubo relation at 300-2000 K. The structural characteristics were composed of lattice constant, atoms excursion, and pair correlation function (PCF). The thermal properties consisted of heat capacity and thermal conductivity. The lattice constant of R-doped exhibited less than the STO at 300-1100 K and more than STO at 1500-2000 K, which was encouraged by atom excursion and PCF. The thermal properties was compared with literature data at 300-1100 K. In addition, the thermal properties at 1100-2000 K were predicted. It highlights that thermal conductivity tends to decrease at high temperature, due to perturbation of La, Sm, and Er, respectively.