Research Article
First Principles Study of Electronic Structure and Magnetic Properties of TMH (TM = Cr, Mn, Fe, Co)
Table 1
Weight % of hydrogen in Cr, Mn, Fe, and Co.
| | Formation energy/unit volume (Ry.) | Density of H/unit cell | Weight % of hydrogen |
| CrH | −0.1148 | 8.7450 | 1.90 | MnH | −0.1033 | 9.4799 | 1.80 | FeH | −0.0953 | 9.7968 | 1.77 | CoH | −0.0999 | 9.7163 | 1.68 |
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