Elastic and electronic properties of strontium vanadate: an AB initio study

Abstract

We have investigated elastic and thermodynamic properties of strontium vanadate (SrVO3), by calculating their elastic constants within the density functional theory scheme. We present calculations of the elastic constants performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential. From the elastic strain tensor we estimate the bulk moduli, Young’s moduli, Poisson’s ratios and sound velocities of polycrystalline samples. In addition, using the Debye–Gruneisen theory we obtain estimates for the Debye temperatures, specific heats and linear thermal expansion coefficients. Theoretical and experimental values are in reasonable agreement where experimental data are available. Overall, our results show that density-functional calculations can indeed substitute for explicit measurements of monocrystalline materials.