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

• H introduction in Co induces drastic magnetic and volume effects.
• CoH is revealed as a strong ferromagnet, like Co.
• CoH2 has vanishing magnetization due to short d(Co–H).

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.

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