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

I. Bakonyi, H. Ebert, and A. I. Liechtenstein
Phys. Rev. B 48, 7841 – Published 15 September 1993
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Abstract

The electronic structure of the early transition metals Ti, Zr, and Hf has been investigated for the hexagonal (ω), hcp (α), bcc (β), 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 (ω)→hcp (α)→fcc→bcc (β) 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.

  • Received 13 May 1993

DOI:https://doi.org/10.1103/PhysRevB.48.7841

©1993 American Physical Society

Authors & Affiliations

I. Bakonyi

  • Max-Planck-Institut für Metallforschung, Institut für Werkstoffwissenschaft, SeestraS’15’(27S’0’e 92, D-7000 Stuttgart 1, Federal Republic of Germany

H. Ebert

  • Institut für Physikalische Chemie, Universität München, TheresienstraS’15’(27S’0’e 37-41, D-80333 München, Federal Republic of Germany

A. I. Liechtenstein

  • Max-Planck-Institut für Festkörperforschung, HeisenbergstraS’15’(27S’0’e 1, D-7000 Stuttgart 80, Federal Republic of Germany

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Issue

Vol. 48, Iss. 11 — 15 September 1993

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