期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 81, 期 6, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.81.064707
关键词
first-principles calculations; iron hydride; hydrogen storage; transition metals
资金
- NEDO
- Japan Society for the Promotion of Science
The magnetic and structural properties of iron hydride FeH with the double hexagonal close-packed (dhcp) and hexagonal close-packed (hcp) structures are investigated by first-principles density-functional theory calculations with a spin-polarized form of generalized gradient approximation. All the calculations are performed using all-electron full-potential linearized augmented plane wave method. Both dhcp and hcp FeH are ferromagnetic at ambient pressure. The ferromagnetic ordering of the dhcp structure collapses at a pressure of 48 GPa, while that of the hcp structure vanishes gradually from 48 GPa. The modification in the density of states (DOS) due to the applied pressure causes the collapse of the magnetization. The difference in magnetic moment reduction between dhcp and hcp FeH is attributed to their DOS around the Fermi level. The calculated magnetocrystalline anisotropy energies between in-plane and out-of-plane spin orientations are found to be 124 mu eV/Fe for the dhcp structure, and 100 mu eV/Fe for the hcp structure. The easy axis is in-plane direction for both structures.
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