Abstract
First-principles calculations have been performed to study the structural, elastic, electronic and lattice dynamical properties of Ba2InTaO6 and Ba2InNbO6 double perovskites under hydrostatic pressure. Pressure-induced enhancements of elastic constants, elastic moduli, elastic wave velocities, as well as Debye temperature are observed, without any softening behaviors. Both Ba2InTaO6 and Ba2InNbO6 have a quasi-direct band-gap character at zero pressure, and their fundamental energy gaps vary nonlinearly with increasing pressure. Moreover, the evolution of Roman-active and infrared-active optical phonon frequencies with pressure is analyzed. A pressure-induced softness of low-frequency T1g silent modes around the Γ point suggests that Ba2InTaO6 and Ba2InNbO6 becomes dynamically instable beyond a certain critical pressure.
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