Elektronische Strukturberechnungen und Bindungsanalysen fuer Ausgewaehlte Binaere und Ternaere Metallhydride (Electronic Structure Calculations and Binding Analyses for Selected Binary and Ternary Metal Hydrides)

摘要

The electronic structure of metal hydrides was investigated to study behavior of hydrogen in metals and intermetallic compounds. The calculation of the electronic valence density, crystal symmetry and charge density, relativistic effects, and global energies are presented. Binary hybrids of the Vb-metals (V, Nb, Ta), and hybrid formation in FeTi are treated. The structure, ground state characteristics, and band structure data of hybrides of LaNi5 and homologous compounds are discussed.