Ab initio predictions of stability and electronic properties of cubic rhodium carbides RhCx as dependent on carbon content

作者：Bannikov V V; Shein I R^*; Ivanovskii A L

来源：Physica Status Solidi-Rapid Research Letters, 2009, 3(7-8): 218-220.

DOI：10.1002/pssr.200903158

The trends in stability, structural and electronic properties of cubic rhodium carbides as dependent on carbon stoichiometry RhCx (1 <= x <= 0.25) were studied by means of the first principles FLAPW-GGA calculations. As distinct from carbon-rich phases RhC1.00-0.33 with positive formation energies (E-form > 0), the carbon-deficient sub-carbide RhCx <= 0.25 was found to be stable (E-form < 0), and therefore it may be synthesized. Moreover, an unusual effect of "metallization" of fcc Rh owing to the introduction of carbon was predicted.

• 出版日期2009-10