Electronic structure and stability relations of CaF2 and NaCl phases in a Ti-H system

Calculations are made of the electronic structures of TiH_0.73 and TiH hydrides having a NaCl crystal structure and TiH_1.5, TiH_0.73, and TiH having a CaF₂ structure. Estimates of their superconductivity temperature indicate that this should be significantly higher for the stoichiometric NaCl phase compared to nonstoichiometric phases. The results are compared with the characteristics of the χ phase of titanium hydride TiH_0.73 which undergoes a superconducting transition at 4.3 K. Fiz. Tverd. Tela (St. Petersburg) 40, 195–197 (February 1998)