Structural, elastic, and electronic properties of orthorhombic NH3BH3: An ab initio study

At the generalized gradient approximation (GGA), the elastic constants of the orthorhombic phase of NH 3 BH 3 were calculated with plane-wave pseudo-potential method. Our calculation showed that the orthorhombic phase NH 3 BH 3 is a loose and brittle material, as well as hard to be deformed, also we calculated the elastic anisotropies and the Debye temperatures from the elastic constants. And from the band structure and density of state (DOS), we concluded that NH 3 BH 3 is a wide-gap semiconductor and the band gap is almost 6.0 eV. The bonds between N atoms and H atoms show a strong covalent characteristic, B atoms and H atoms form ironic bonds, and so as to the B–N bonds. Electrons from the B atoms are absorbed by the H atoms around the B atoms, and the H atoms display electronegativity.