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| FULL-ELECTRON CALCULATION OF α-LaNi5H0.5 and β-LaNi5H3 |
| QI Xinhua; GAO Tao; CHEN Bo |
| Institute of Atomic and Molecular Physics; Sichuan University; Chengdu 610065 |
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Cite this article:
QI Xinhua; GAO Tao; CHEN Bo. FULL-ELECTRON CALCULATION OF α-LaNi5H0.5 and β-LaNi5H3. Acta Metall Sin, 2005, 41(9): 910-916 .
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Abstract Based on the generalized gradient approximation (GGA) of density function and the full-potential linearized augmented plane wave (FLAPW) method, the equilibrium structure and density of states were calculated for the primary solid solution phase α-LaN5H0.5 and the intermediate
phase β-LaNi5H3. In the α-phase region, 12n site is the most stable position in five nonequivalent interstices; with increasing H atoms the cell parameter a axis increases, while the c axis is constant. In the α→β region, with increasing H atoms a large increase in the a$ axis and a relatively small increase in the c axis are concluded. The charge density and density of states are also calculated for the intermediate phase.
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Received: 20 January 2005
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