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Journal of Structural Chemistry

2010 year, number 5

ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF RhHx (x = 0.25, 1.00, 1.33) RHODIUM HYDRIDES ACCORDING TO THE FLAPW-GGA BAND CALCULATION DATA

V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
Keywords: rhodium hydrides, structural, electronic, and magnetic properties, modeling
Pages: 989-991

Abstract

The FLAPW-GGA band method is used to analyze the structural, electronic, and magnetic properties of rhodium hydrides RhHx depending on the hydrogen content (x = 0.25, 1.00, and 1.33). The RhH monohydride is a magnetic metal. A decrease in the hydrogen content in the system or formation of vacancies in the Rh sublattice results in a transition of RhHx to the non-magnetic state.