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| The Effect of Atomic Vacancy and Swap Defects in Quaternary LiMgPbSb-type Heusler Alloys CrFeHfGa |
| HUANG Haishen1,2, SUN Jian1, WU Bo1,3, YANG Xiude1,4, LI Ping1
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1 School of Physics and Electronic Science, Zunyi Normal College, Zunyi 563006;
2 School of Physics, Beijing Institute of Technology, Beijing 100081;
3 School of Marine Science and Technology, Northwestern Polytechnical University, Xi’an 710072;
4 Clean Energy Research Institute, Southwest University, Chongqing 400715 |
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Abstract The effect of atomic vacancy and swap defects in quaternary LiMgPbSb-type Heusler alloy CrFeHfGa were studied using the first-principles within density functional theory. The results show that the structure, magnetism and spin polarization of CrFeHfGa alloy were affected in various extents by atomic vacancy and swap defects. Ga atomic vacancy defect, retaining 60% spin polarization, had relatively lower formation energy; Fe, Cr atomic vacancy defects as well as Hf vacancy defect (86.58% spin polarization) had higher formation energy. Ga-Hf and Cr-Fe swaps were prefer to occur in experiment due to their very low formation energies, while the latter kept 92.43% high-spin polarization at the Fermi level, indicating that such swap defect may not affect spintro-nic application of CrFeHfGa alloy.
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Published: 20 July 2018
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2018, Vol. 32 
