Novel theoretical investigation on structural stability, electronic structure and thermodynamic properties of SrTiO_2H

Using full potential linearized augmented plane wave (fp-lapw), we present a detailed investigation of the electronic structure, elastic and structural stability as well as thermodynamic properties of srtio_2h. the results of the elastic properties show that our compound is found to be mechanically stable in tetragonal structure with the (p4/mmm) space group. the behavior of volume, heat capacity, debye temperature and bulk modulus was investigated as a function of temperature ranging from 0 to 1200k and under 0.0, 16.0 and 28.0 gpa pressures. the calculations of the electronic structure reveal that the substitution of hydrogen in the srtio_3 semiconductor perovskite leads to a metallic nature of srtio_2h. from the band structure and the densities of states analysis, we suppose that this metallic material is strong candidate for spintronic applications.