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Electronic structure and vibrational properties in disordered materials

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Published in Physica scripta. 1995, vol. 57, p. 64-68
Abstract Selfconsistent band structure methods based on the LMTO method are developed and applied for calculations of free energy properties of structurally disordered materials. We study temperature variations of phonon related properties in some 3d, 4d and 5d metals of different structure, by the average scattering method, within the quasi-harmonic approximation. As shown earlier for 4d metals [4], the effect of vibrations on the electronic structure is well described by the average scattering around one single atom. Results for phonon moments and some temperature dependent properties like phase stability are presented for several metals showing polymorphism with temperature and at ordinary pressure. The role of electronic free energies for stabilizing the high temperature bcc phase in Ti and Zr metals and related alloys is analysed.
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JARLBORG, Thomas N., MORONI, Elio Gabriele. Electronic structure and vibrational properties in disordered materials. In: Physica scripta, 1995, vol. 57, p. 64-68. https://archive-ouverte.unige.ch/unige:98930

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Deposited on : 2017-11-14

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