Electronic and elastic properties of a double perovskite slab–rocksalt layer of Eu2SrAl2O7 investigated by LSDA+U

The electronic structure and elastic properties of a double perovskite slab–rocksalt layer compounds of Eu2SrAl2O7 were calculated by local- (spin-) density approximation [L(S) DA] band theory with Hubbard term of U . We used U = 7.0 eV and J = 0.5 eV for the calculations. The band gap of Eu2SrAl2O7 is 4.8 eV. Both of Eu–O and Al–O bonds have strong covalent character and Sr–O is a perfect ionic bond. The full set elastic constants indicate the elastic modulus of Eu2SrAl2O7 is 224 and 240 GPa by calculation and experiment, respectively.