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 UU. We used U=7.0eV and J=0.5eV 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.

► The properties of double perovskite slab–rocksalt layer P2/RS intergrowth of the Eu2SrAl2O7 has been studied by LDSA+U.
► The band gap of Eu2SrAl2O7 is 4.8 eV calculated by LSDA+U.
► The calculated elastic modulus of Eu2SrAl2O7 is 224 GPa, which is in good agreement with the experiment.