Ab initio investigations of the electronic and magnetic structures of CoH and CoH2

Rabah Riane (1) , A. Abdiche (2) , L. Hamerelaine , M. Guemmou , Naïm Ouaïni (3) , Samir F. Matar (4)

1 Modelling and Simulation in Materials Science Laboratory
2 Applied Physical Research Laboratory
3 Faculté des Sciences et de Génie Informatique
4 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

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.

Mots clés: Cobalt hydrides; DFT; GGA; FP-LAPW; EOS; Magnetic properties

Domaines: Matériaux

Rabah Riane, A. Abdiche, L. Hamerelaine, M. Guemmou, Naïm Ouaïni, et al.. Ab initio investigations of the electronic and magnetic structures of CoH and CoH2. Solid State Sciences, 2013, 22, pp.77-81. ⟨10.1016/j.solidstatesciences.2013.05.010⟩. ⟨hal-00837885⟩