Heusler合金CO2CrGa(100)的表面结构、磁性和自旋极
化
吴波;杨秀德;高钦翔
【期刊名称】《原子与分子物理学报》 【年(卷),期】2013(030)003
【摘要】By using first-principles calculations,we systematically investigate atomic relaxation,magnetism,electronic structure and surface atomic spin-polarization in ternary Heusler alloys Co2CrGa (100).The results present that due to the difference of Co-Ga and Co-Cr bonding the surface Co and Cr atoms prefer to move towards the slab and vacuum,respectively.By compared with the bulk,the spin magnetic moments of surface Co and Cr are obviously increased because of the enhancement of localization.Among the detected different atomic terminations in Co2CrGa(100) surface,the half-metallic gap observed in bulk has been destroyed by the surface states in CoCo and GaGa atomic terminated surfaces,only in CrGa and CrCr atomic terminations,the ideal spin-polarizations of 100％ are detected,which is potential in application for magnetic tunneling junctions.%基于第一性原理计算,我们系统地呈现了三元合金Co2CrGa(100)表面的原子弛豫、磁性、电子结构以及表面原子极化行为.结果显示,由于Co-Ga和Co-Cr成键的差异,表面的Co和Cr原子分别向内层收缩和向外部真空层伸展.与块体相比较,表面Co和Cr原子的自旋磁矩由于局域性的提升而明显增大.在研究的Co2CrGa(100)不同原子端面中,可以观察
Heusler合金CO2CrGa(100)的表面结构、磁性和自旋极化
