Abstract
Density Functional Theory (DFT) is used to study the electronic, structural, magnetic and thermoelectric properties of novel double Perovskite Ba2EuMoO6. The calculated negative formation energy of -64.75 eV and a tolerance factor of 0.91 reveal the required thermodynamic and mechanical stability in cubic phase. Additionally the compound is ferromagnetic and half metallic in nature as deduced from spin polarized calculations. Metallic nature is shown in the spin up state, while spin down state shows a direct gap of 2.17 eV. Total spin magnetic moment is observed as 7 mu B, majorly contributed by Eu3+ (5.86 mu B). High negative value of Seebeck coefficient reveals the n-type conductivity and high Figure of merit (ZT = 0.91). Ba2EuMoO6 is thus a suitable material for switching, data storage and for thermoelectric applications.