Electronic structure and energetics of RCo[sub 5]H[sub 4] and RCo[sub 5] (R=La,Pr)

Hector, L. G.; Herbst, J. F.
February 2003
Applied Physics Letters;2/17/2003, Vol. 82 Issue 7, p1042
Academic Journal
Calculations of the spin-dependent electronic structure and enthalpies of formation, ΔH, of the ternary hydrides LaCo[sub 5]H[sub 4], PrCo[sub 5]H[sub 4], and their parent intermetallics are reported. All four compounds are found to be metallic and ferromagnetic. We obtain ΔH(LaCo[sub 5]H[sub 4]) = -45.6 kJ/mole H[sub 2], ΔH(PrCo[sub 5]H[sub 4]) = -39.8 kJ/mole H[sub 2], and ΔH(LaCo[sub 5]) = -12.6 kJ/LaCo[sub 5], values which compare very favorably with experiment. With the assumption of the free-ion 4f moment for Pr, the calculated magnetic moments agree well with available measurements.


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