Theoretical study of structural and electronic properties of VHx

We have calculated the change in the electronic structure and the distortion of the lattice in vanadium upon hydrogenation from first principles using the full-potential linear muffin-tin-orbital method and the linear augmented plane-wave method in the local-density approximation. The calculated hydrogen induced volume expansions agree with experiment and the change in the cia ratio is also in good agreement with observations where such are available for single phase VHx. Among several changes in the electronic structure, we note a hybridization of the d band of vanadium with the hydrogen Is band. We also observe an antiferromagnetically ordered moment at V/V-exp=1.08. The possibility of producing magnetic V by means of hydrogenation in combination with epitaxial growth is suggested.