The electronic and magnetic structure of the compound and its carbides
- 10 March 1997
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 9 (10) , 2187-2197
- https://doi.org/10.1088/0953-8984/9/10/008
Abstract
The electronic and magnetic properties of body-centred-tetragonal carbon-doped compounds have been analysed theoretically. The electronic structure was determined by a TB-LMTO-ASA method within the scalar-relativistic approximation. The crystal structure and lattice constant parameters were taken from experiment. The total and partial densities of states, and the magnetic moments for and compounds were calculated and discussed. In the calculations the unit volume for the carbides was assumed to be smaller than that for the parent compounds; nevertheless, an increase in total magnetic moment for the compounds with carbon atoms in the positions 4(d) and 8(i) was observed.Keywords
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