Using an approximation for solving the Korringa-Kohn-Rostoker equation the band structure of titanium and nickel dihydrides and nickel hydride are calculated. The results are compared with experimental data. The applicability of the anionic and protonic models of hydrides are discussed. From the tendency of the palladium hydride band structure one can conclude that nickel dihydride has a superconducting transition at nonzero temperature. The results of band structure calculations of titanium dihydride allow to explain the f.c.c.-f.c.t. phase transition for this compound. H'oHa-PocToKepa, pacsmaHH ~O H H H~ C T~Y X T J~I AEirnApEigoB TmaHa ~i H m e m EI
In /1/ it was reported that some CuCl samples rapidly quenched from the molten state down to 77 K have superdiamagnetic properties at temperatures 120 to 230 K. As emphasized a disordered structure of such samples was essential for diamagnetism. The superdiamagnetic properties mentioned in /2 to 6/ were also observed on quenched CuCl samples. It is known from structural r e s e a r c h /7/ that while heating CuCl disorder in the copper atom sublattice takes place. At high temperatures Frenkel defects are formed when a copper atom transforms from a tetrahedral position to an octahedral one of the f. c . c. chlorine sublattice leaving.'a positively chalged vacancy in a tetrahedral position. According to the estimations of /?/, about 30% of copper atoms are transformed into octahedral s i t e s on heating up to 670 K. Thus quenched disordered crystals in /1/ may possess a great concentration of copper atoms in octahedral positions. This state is metastable and after annealing even at room temperature the anomalies disappear /1 to 6/. If the disordering is really essential to superdiamagnetism of CuC1, then for analysing the nature of diamagnetic anomalies, a study of the influence on the electron spectra of the copper atom redistribution between tetraand octa-positions in a crystal lattice is necessary. The aim of our work was an approximate solution of this problem.The calculation was made by the self-consistent model Hamiltonian method, which is the formulation of the KKR method in the mixed b a s i s representation / 8 / , A detailed description of the self-consistency procedure was given by one of us e a r l i e r /9/. First, for comparison, the band structure of a CuCl c q f s t a l without defects was calculated in which all. copper atoms were in proper t e t r a -
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