%0 Journal Article
%T Study of Ni4PrB electronic structure and magnetism<br>Ni_4PrB的电子结构和磁性能研究
%A Yi Yong
%A Li Kai
%A Ding Zhi-Jie
%A Yi Zao
%A Luo Jiang-Shan
%A Tang Yong-Jian
%A <br>易勇
%A 李恺
%A 丁志杰
%A 易早
%A 罗江山
%A 唐永建
%J 物理学报
%D 2011
%I 
%X Considering the Coulomb potential and the exchange action, electronic structure, band structure and magnetic properties of the compound Ni4PrB within the local spin-density approximation (LSDA) and the LSDA+U approximation are studied through numerical simulation. The simulation results show that this system is a metallic semi-conductor and has Pr-Ni ferromagnetic coupling. The added Coulomb U effect can strongly affect magnetic properties and stable structure, and the total magnetic moment is provided by the local Ni magnetic moment before adding U effect, when the U effect is added to the system, the total magnetic moment is provided by the local Pr magnetic moment, and the system has a high structure stability. So U effect affects strongly the strong correlation, then it can describe reasonably the strong correlation and the exclusion effect caused by the spin exclusion.
%K density functional theory
%K electronic structure
%K magnetic property
%K rare earth-transition metal compound<br>密度泛函理论
%K 电子键结构
%K 磁性能
%K 稀土过渡金属间化合物
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=F437B1BF01E7F4861FAE98F966767727&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=F3090AE9B60B7ED1&sid=94642D4AC49A55DA&eid=94642D4AC49A55DA&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=17