Electronic structure and properties of LaNi_5 compound from first principles  

作　　者：WU Yeqiong YAN Mufu 

机构地区：[1]School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

出　　处：《Rare Metals》2010年第4期351-354,共4页稀有金属（英文版）

基　　金：the National Natural Science Foundation of China (Nos 50871035 and 70701012);the Doctoral Fund of the Ministry of Education of China (No 20060213017) for financial support of this research

摘　　要：The energy, electronic structure, and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory. The results show that the calculated lattice parameters of LaNi5 compound are almost the same with the experimental ones, and the compound is easy to form and very stable. The bond between La and Nil atoms is an ionic bond, and electrostatic attraction effect exists between Ni atoms. The farther the distance between Ni atoms in the LaNi5 crystal cell is, the stronger the electrostatic attraction effect is. LaNi5 intermetallic compound is ductile and ferromagnetic. The calculated hardness value of LaNi5 compound is 7.04 GPa, and the calculated elastic properties are close to the experimental results.The energy, electronic structure, and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory. The results show that the calculated lattice parameters of LaNi5 compound are almost the same with the experimental ones, and the compound is easy to form and very stable. The bond between La and Nil atoms is an ionic bond, and electrostatic attraction effect exists between Ni atoms. The farther the distance between Ni atoms in the LaNi5 crystal cell is, the stronger the electrostatic attraction effect is. LaNi5 intermetallic compound is ductile and ferromagnetic. The calculated hardness value of LaNi5 compound is 7.04 GPa, and the calculated elastic properties are close to the experimental results.

关 键 词：LANI5 mechancal properties first-pincioles electronic structure 

分 类 号：O611.6[理学—无机化学] O613.71[理学—化学]