Ab initio calculation of the electronic structure of Fe and Cr interlayers

作者：Zabidi Noriza Ahmad^*; Abu Kassim Hasan; Shrivastava Keshav N

来源：National Academy Science Letters-India, 2010, 33(5-6): 161-169.

• Fe-Cr interlayers
• Band structure
• Magnetoresistance

The band structure. diversity a structure and various hand gaps have been calculated using ab initio density functional theory (DFT) for some interlayer structures consisting of Fe and Cr atoms. viz. (a) Fe-Cr, (b) Fe-Fe-Cr-Cr and (c) Fe-Fe-Cr-Cr-Fe-Fe-Cr-Cr. Calculations have been done for spin-polarized as well as unpolarized orbitals. The spins are shown to affect the hand gaps and resistivity considerably. As a test. we also obtained the band structure of Fe and Cr bulk unit cells. An effort is made to discuss the resistivity as a function of spin.

• 出版日期2010