Ab initio prediction of structural, electronic, magnetic and optical properties of Ba2GdSbO6

A first-principles approach is used to study the structural, electronic, optic and magnetic properties of Ba2GdSbO6, using full-potential linearized augmented plane wave (FP-LAPW) scheme within GGA+U approach. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. The calculated band structure and density of states show that the material under load has an indirect energy band gap L→X for majority-spin direction and Г→X for the minority spin channel. The analysis charge densities show that bonding character as a mixture of covalent and ionic nature. The optical properties are analyzed and the origin of some peaks in the spectra is described. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14 eV have also been reported.