Electronic structure of α-titanium with hydrogen using first-principles

The variation of band structure, density of states, charge density and atomic populations for the α-titanium with hydrogen were calculated with help of the first principle method and the calculation model of α-titanium crystal. The calculated results show that the hydrogen affects the symmetry of band structure and the aberration of band structure resulting from hydrogen ion; the covalent bond of titanium-hydrogen forms as the orbit intertexture between the s orbit of hydrogen with the p and d orbits of α-titanium with the increasing of hydrogen content; the electron zone of intercommunity forms as the great change of charge density around hydrogen; the smaller the distance from hydrogen, the more the charge transfer and the stronger the positive electricity of α-titanium, and the repulsion strengthens and the combination between α-titanium decreases at the same charge transfer of α-titanium in the same zone.