Journal of East China Normal University(Natural Science) ›› 2023, Vol. 2023 ›› Issue (4): 65-73.doi: 10.3969/j.issn.1000-5641.2023.04.007

• Physics and Electronics • Previous Articles     Next Articles

Computational study on strain-induced transition of Fe2CrGe from an antiferromagnetic ground state to a ferromagnetic half-metal state

Jin GUO1(), Xiao HU2, Wenhui XIE1,*()   

  1. 1. School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China
    2. Department of Microelectronics, Delft University of Technology, Delft 2628 CD, Netherlands
  • Received:2021-11-17 Online:2023-07-25 Published:2023-07-25
  • Contact: Wenhui XIE;


In this study, the electronic structure and magnetism of the Heusler alloy Fe2CrGe are investigated using first-principle calculations. Results show that the ground state of Fe2CrGe is antiferromagnetic metal in which Fe ion and Cr ion are in low- and high-spin states of $ S=0 $ and $ S=1 $ , respectively. The energy of the antiferromagnetic state is approximately 0.103 eV less than that of the ferromagnetic state. In addition, when a tetragonal strain is applied to Fe2CrGe, a transition from antiferromagnetic to ferromagnetic material occurs at +1.7% and –1.7% strains, and Fe2CrGe becomes a ferromagnetic half-metal. A half-metal energy gap of approximately 0.2 eV occurs when the strain reaches ±5%. The Curie temperature of Fe2CrGe is estimated to be 393 K, which is much higher than room temperature, indicating that Fe2CrGe may be a potential candidate for spintronic applications.

Key words: Fe2CrGe, first-principle calculation, electronic structure, magnetic properties

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