Pressure and disorder effects on the half-metallic character and magnetic properties of the full-Heusler alloy Co2FeSi |
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Authors: | Xingfeng Zhu Yaxu Wang Lu Wang Yafei Dai Chenglin Luo |
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Institution: | 1. Department of Physics, Nanjing Normal University, Nanjing 210097, China;2. Department of Physics, Nanjing University of Information Science and Technology, Nanjing 210044, China |
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Abstract: | We investigate the pressure and site disorder effects on the half-metallicity and magnetic properties of the full-Heusler alloy Co2FeSi using first-principles density functional theory within the GGA and GGA+U schemes. The calculated lattice constant, bulk modulus and total magnetic moments are in excellent agreement with recent experiments. The volume compression leads to a slight increase of the minority band gap, i.e., the half-metallic properties of Co2FeSi can maintain under pressure. The disorder calculations reveal that Fe–Co type disorder significantly destroys the half-metallic character and reduces the spin polarization of Co2FeSi while disorder between Fe and Si can maintain half-metallic properties. Our results also show that the Fe–Co type disorder leads to degradation of the magnetism while the Fe–Si type disorder affects hardly the magnetism as observed in Co2FeSi. |
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Keywords: | Half-metal Atomic disorder Electronic structure Magnetic properties |
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