Electronic structure and magnetic susceptibility of the different structural modifications of Ti, Zr, and Hf metals.

Bakonyi I., Ebert H., Liechtenstein A.I.

The electronic structure of the early transition metals Ti, Zr, and Hf has been investigated for the hexagonal ( omega ), HCP ( alpha ), BCC ( beta ), and FCC phases using the linear-muffin-tin-orbital method of band-structure calculation. The results of these investigations are discussed in the light of previous band-structure calculations and experimental data closely related to the electronic structure (low-temperature specific heat, superconductive properties and magnetic susceptibility). It is found from the theoretical calculations that the electronic density of states at the Fermi level increases in the phase sequence hexagonal ( omega ) to HCP( alpha ) to FCC to BCC( beta ) and this behavior is unambiguously reflected in all the experimental data as well. A separation of the magnetic susceptibility into its components is performed and from this, the temperature dependence of the Pauli susceptibility for Ti, Zr, and Hf is deduced.

Physical Review B, 48 7841-9, 1993.

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