First-principles studies of phase stability and the structural and dynamical properties of metal hydrides. Annual technical progress report, September 15, 1990--May 15, 1991.

摘要

We decided to investigate first the interaction of hydrogen with the 4d transition-metal series, with the first element being hcp Y. Because of the recent development of soft pseudopotentials, we chose to use the plane wave basis set to carry out the calculation. Since problems had been associated with the slow convergence in transition metals, we first tested the computational methods by studying the structural properties of Y; results were encouraging. We started the calculation of YH(sub x) with hydrogen occupying different interstitial sites.