Abstract
A full potential FLAPW-GGA method is used for the first time to study the electronic structure of hexagonal solid solutions of tungsten carbonitrides WC1−x N x (0 ≤ x ≤ 0.5) and to calculate their equilibrium structural parameters, density, cohesion energy, and coefficients of low-temperature heat capacity and Pauli paramagnetic susceptibility. They are discussed in comparison with similar values for initial binary phases: WC and WN and also hypothetical solid solutions WB0.5C0.5 and WB0.5N0.5.
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Original Russian Text Copyright © 2009 by D. V. Suetin, I. R. Shein, and A. L. Ivanovskii
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Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 1, pp. 7–15, January–February, 2009.
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Suetin, D.V., Shein, I.R. & Ivanovskii, A.L. Electronic structure of tungsten carbonitrides WC1−x N x . J Struct Chem 50, 1–9 (2009). https://doi.org/10.1007/s10947-009-0001-7
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DOI: https://doi.org/10.1007/s10947-009-0001-7