Abstract
Spin-polarized electronic band structure calculations were carried out for the magnetic solids Ca 3CoMO 6 (M=Co, Rh), and the local electronic structures of their transition metal atoms at the octahedral and trigonal prism sites were examined. Our calculations show that Ca 3CoMO 6 (M=Co, Rh) has four unpaired spins per formula unit, the magnetic moment comes predominantly from the trigonal prism site, and the metal atoms of both the octahedral and trigonal prism sites have the oxidation state +3.
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