Ab initio investigations of the electronic and magnetic structures of CoH and CoH2
Idioma
en
Article de revue
Este ítem está publicado en
Solid State Sciences. 2013, vol. 22, p. 77-81
Elsevier
Resumen en inglés
First principles investigation of the structural, electronic and magnetic properties study of cobalt and the hydrides CoHx (x = 1, 2) show significant volume expansion effect versus Co-H bonding. As hydrogen is incorporated ...Leer más >
First principles investigation of the structural, electronic and magnetic properties study of cobalt and the hydrides CoHx (x = 1, 2) show significant volume expansion effect versus Co-H bonding. As hydrogen is incorporated in the cobalt lattice, the density of states undergoes gradual modifications within the valence band and particularly near the Fermi level. A resulting strong reduction of magnetization characterizes the dihydride whereas the monohydride is revealed as a strong ferromagnet, like Co.< Leer menos
Palabras clave en español
Cobalt hydrides
DFT
GGA
FP-LAPW
EOS
Magnetic properties
Orígen
Importado de HalCentros de investigación