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首页> 外文期刊>Solid State Communications >Electronic structure and site occupation for the intermediate phase of LaNi_(4.5)Al_(0.5)H_y
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Electronic structure and site occupation for the intermediate phase of LaNi_(4.5)Al_(0.5)H_y

机译：LaNi_（4.5）Al_（0.5）H_y中间相的电子结构和位点占据

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摘要

The crystal structure, electronic structure and hydrogen site occupancy of LaNi_(4.5)Al_(0.5)H_y intermediate phase (y = 2.0, 3.0, 4.0) have been investigated using the full-potential linearized augmented plane wave (FLAPW) method. For the first time we analyzed the interstitial site occupation of hydrogen atoms. The H atoms were found to prefer the 6m, 3f and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion: the total DOS at E_F increases with y, which indicates that the compounds become less stable. The interaction between Al and Ni, with H plays a dominant role in the stability of LaNi_(4.5)Al_(0.5)H_y intermediate phase. The smaller the shift of E_F towards the higher energy region, the more stable the compounds will be. Our results are compared with experimental data and discussed in the light of previous works.
机译：利用全电位线性化增强平面波（FLAPW）方法研究了LaNi_（4.5）Al_（0.5）H_y中间相（y = 2.0、3.0、4.0）的晶体结构，电子结构和氢位占有率。我们第一次分析了氢原子的间隙位置。发现H原子更喜欢6m，3f和12n位点，而没有4h位点被占据。由于晶格膨胀，Ni-d谱带变窄：E_F处的总DOS随着y的增加而增加，这表明化合物的稳定性降低。 Al和Ni以及H之间的相互作用在LaNi_（4.5）Al_（0.5）H_y中间相的稳定性中起主要作用。 E_F向高能区的移动越小，化合物将越稳定。我们的结果与实验数据进行了比较，并根据以前的工作进行了讨论。

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