LaNi_(4.75)Al_(0.25)储氢材料的密度泛函理论研究  

The Density Functional Theory Study for LaNi_(4.75)Al_(0.25) Hydrogen Storage Materials

作　　者：陈东[1] 高涛[1] 齐新华[1] 朱正和[1] 

机构地区：[1]四川大学,四川成都610065

出　　处：《稀有金属材料与工程》2006年第9期1383-1387,共5页Rare Metal Materials and Engineering

基　　金：国家自然科学-中国工程物理研究院联合基金项目(10276027)资助

摘　　要：在全电子水平上,基于广义梯度近似(GGA)密度泛函和全势能线性缀加平面波方法(FLAPW),研究了LaNi4.75Al0.25的晶体结构。采用GGAPerdew96交换相关泛函,计算给出了LaNi4.75Al0.25的晶胞参数为a=b=0.5033nm、c=0.4018nm、a/c=1.252,Al原子最可能占据的3g格位的等效位置(0.75,0,0.5),计算还给出了合金的能带结构、态密度(DOS)和电荷密度图,计算结果与实验值符合得相当好。The geometrical and electronic structures for LaNi4.75Al0.25 compound have been calculated with the generalized gradient approximation （GGA） Pewdew96 of density functional and the Full-potential linearized augmented plane wave （FLAPW） method. The results indicate that the optimized cell parameters are a=b=0.5033 nm, c=0.4018 nm and a/c=1.252, and AI atom is most likely to occupy the （0.75,0.0,0.5） position in the super-cell-the equivalent position of 3g of LaNi5 mono-cell. The band structure, density of states （DOS） and charge densities for this compound are also worked out. All the theoretical results are in well agreement with the experimental data.

关 键 词：LaNi4.75Al0.25 全势能线性缀加平面波方法(FLAPW) 密度泛函 

分 类 号：TG139.7[一般工业技术—材料科学与工程]