Abstract
In this paper, the elastic, optical, electronic and thermodynamic properties and population analysis of double perovskite oxide Ba2MgXO6 (X = Se, Te) are calculated based on first-principles. The results show that the phonon spectrum of Ba2MgXO6 has no virtual frequency, its binding energy and formation enthalpy are negative, which satisfies the Born-Huang stability criterion, indicating that the compound is stable. The elastic parameters of Ba2MgXO6 (X = Se, Te) indicate that they are all brittle materials. Ba2MgSeO6 and Ba2MgTeO6 are direct band gap semiconductor materials with band gap values of 2.197 eV and 2.788 eV, respectively. The charge population analysis indicates that Ba2MgXO6 is a compound with a tendency towards ionic type. The heat capacity reaches the Dulong-Petit limit when the temperature is close to 800K, and both materials show high absorption coefficients in the far ultraviolet spectrum region. Therefore, our study suggests that Ba2MgXO6 (X = Se, Te) may be a good candidate for photovoltaic materials and photoelectric devices in space.
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