The electronic structure of Ti-V-Cr alloys is calculated using the Korringa-Kohn-Rostoker method in the coherent potential approximation. The phase stability of the alloys is investigated as a function of the stoichiometry, the composition, and the hydrogen concentration. The results obtained are in good agreement with the available experimental data and provide an adequate description of the transition from the A2 phase to the A1 phase upon saturation of the alloys with hydrogen. For hydrogen-saturated hydrides with a high chromium concentration, the calculations predict magnetic polarization at chromium atoms with a magnetic moment of up to 2μB.

Original languageEnglish
Pages (from-to)399-402
Number of pages4
JournalPhysics of the Solid State
Volume49
Issue number3
DOIs
StatePublished - Mar 2007

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

ID: 16796488