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Berechnung der magnetischen Suszeptibilitäten von Übergangsmetallmonocarbiden,-mononitriden und-monoxiden

Calculation of the magnetic susceptibilities of transition metal monocarbides, mononitrides and monoxides

  • Anorganische, Struktur- und Physikalische Chemie
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Abstract

Results of Augmented Plane Wave (APW) band structure calculations are used to determine the magnetic susceptibilities of some transition metal monocarbides, mononitrides and monoxides (TiC, TiN, TiO, VC, VN, VO, NbC, NbN) assuming stoichiometric composition. Contributions to the susceptibility arising from the orbital para- and diamagnetism and the spin paramagnetism are determined separately. The orbital susceptibility terms are calculated by means of the model ofKubo andObata. The calculated susceptibilities are compared with measured values. The approximations in the calculation of the orbital susceptibility terms are discussed especially with regard to the agreement between calculated and measured susceptibilities for the individual compounds.

Similar calculations are performed for the susceptibilities of non-stoichiometric VC x -phases, for whichAPW-Virtual Crystal Approximation (VCA) band structure calculations are available.

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Authors and Affiliations

  1. Institut für Technische Elektrochemie der Technischen Hochschule Wien, Getreidemarkt 9, A-1060, Wien, Österreich

    Renate Eibler &  Adolf Neckel

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  1. Renate Eibler
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  2. Adolf Neckel
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Herrn Prof. Dr.O. Hromatka zu seinem 70. Geburtstag in Verehrung gewidmet.

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Eibler, R., Neckel, A. Berechnung der magnetischen Suszeptibilitäten von Übergangsmetallmonocarbiden,-mononitriden und-monoxiden. Monatshefte für Chemie 106, 577–591 (1975). https://doi.org/10.1007/BF00902162

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  • DOI: https://doi.org/10.1007/BF00902162

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