First-principles study of structural,electronic,and magnetic properties of Mn_4XGe_3 (X=Fe,Co,Ni)  

作　　者：赵永红 刘邦贵 

机构地区：[1]Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China Beijing National Laboratory for Condensed Matter Physics

出　　处：《Chinese Physics B》2008年第9期3417-3421,共5页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos 10774180,90406010 and 60621091);Chinese Department of Science and Technology under National Basic Research Program (973) (Grant No 2005CB623602)

摘　　要：In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn5Ce3 by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn4FeCe3 and MnaCoCe3 have much higher spin-polarization than original intermetallic compound Mn5Ce3, although the spin polarization of MnaNiCe3 is lower than that of Mn5Ce3. The calculated result is in agreement with experiment in the case of Mn4FeCe3. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn5Ce3 by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn4FeCe3 and MnaCoCe3 have much higher spin-polarization than original intermetallic compound Mn5Ce3, although the spin polarization of MnaNiCe3 is lower than that of Mn5Ce3. The calculated result is in agreement with experiment in the case of Mn4FeCe3. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.

关 键 词：SPIN-POLARIZATION SPIN-INJECTION diluted magnetic semiconductors 

分 类 号：O482.5[理学—固体物理]