First principle study of mechanical stability, magneto-electronic and thermodynamic properties of double perovskites: A2MgWO6 (A = Ca, Sr)

Publication date: November 2019Source: Materials Science and Engineering: B, Volume 250Author(s): Shabir Ahmad Mir, Saleem Yousuf, Dinesh C. GuptaAbstractThe first principle method within the framework of density functional theory is employed in order to explore the ground state structure along with electronic, elastic, and thermodynamic properties of double perovskites A2MgWO6 (A = Ca, Sr). Crystal structure optimization reveals nonmagnetic phase as stable state. The computed ground state parameters are consistent with the earlier results. Structural stability is further confirmed through computation of cohesive energy and elastic constants, where we have demonstrated the influence of cation size on various elastic constants. Band profile suggests indirect semiconducting behavior along Γ-X symmetric points for both perovskites. The contribution of different bands is explored through calculation of total and partial density of states. Effects of temperature and pressure on thermodynamic properties are predicted via the quasi-harmonic Debye model to convey the thermodynamic stability of oxides.
Source: Materials Science and Engineering: B - Category: Materials Science Source Type: research