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DFT方法研究LaNi₅M（M=0,D,Al）的晶体结构和电子结构

Investigation of Crystal Structure and Electronic Structure of LaNi₅M（M=0,D,Al） with DFT Method

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【Author】 LIU Xian-kun1,DAI Jun-long1,TANG Jie3,WU Zhong-cheng1,HU Chun-ming1,LIU Jian3,WANG Li-li3(1.Institute of Nuclear Physics and Chemistry,CAEP,Mianyang of Si chuan,621900;2.Department of Chemistry,Mianyang Normal University,Mianyang,621000;3.Institute of Calculation,CAEP,Mianyang of Si chuan,621900)

【机构】中国工程物理研究院核物理与化学研究所；绵阳师范学院化学系；中国工程物理研究院计算研究所仿真中心；

【摘要】根据密度泛函理论(Density functional theory-DFT),利用总体能量平面波赝势技术,以平面波为基集,计算了LaNi5M(M=0,D,Al)型贮氢材料的晶体结构和电子结构,获得了不同材料的总体能量、键结构、态密度以及Mulliken布居值。根据计算结果,分析并得到了LaNi5、LaNi5D和LaNi4Al电子结构的变化规律,Al取代LaNi5中部分Ni原子时优先取代晶胞中3g位的Ni原子;讨论了LaNi5在吸氘前后键结构和态密度变化情况,并用MS(Material Studio)中的Reflex模块对所建立的模型进行了模拟计算,获得了材料的中子衍射谱图,经比较与实验谱符合较好。更多还原

【Abstract】 The calculations of total energy,energy band structure,electronic density of states and Mulliken population of LaNi5M(M=0,D,Al) were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology.The trend of electronic structure for LaNi5、LaNi5D and LaNi4Al,which was analyzed,the Al element is inclined to substitute for 3g-site Ni.The change rules of band structure and density of states were analyzed,and calculated the model by Reflex in Material studio,the theoretical results of Power Diffraction spectrum accord well with that of the experiments spectrum.更多还原