Ab-initio calculations of the electronic and magnetic structures of Co2Cr1-xMnxSi alloys

作者：Abu Alhaj B; Hamad B^*; Khalifeh J; Shaltaf R

来源：Journal of Magnetism and Magnetic Materials, 2013, 336: 37-43.

DOI：10.1016/j.jmmm.2013.02.026

• Heusler alloy
• DFT
• Half-metal
• Energy gap

The effect of alloying on the half-metallicity and magnetism of Co2Cr1-xMnxSi alloys (x=0-1) is studied using full-potential linearized augmented plane wave method. The calculations indicate that Co2Cr1-xMnxSi alloys are half-metallic within the whole studied range, such that replacement of Cr by Mn keeps the energy gap in the minority-spin band. With increasing Mn content, the total spin moment increases from 16 to 20 mu B/cell, which obeys the Slater-Pauling rule.

• 出版日期2013-6