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

doi:10.3969/j.issn.1000-5641.2023.04.007

Abstract

Abstract:

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

CLC Number:

O411.3

Jin GUO, Xiao HU, Wenhui XIE. Computational study on strain-induced transition of Fe₂CrGe from an antiferromagnetic ground state to a ferromagnetic half-metal state[J]. Journal of East China Normal University(Natural Science), 2023, 2023(4): 65-73.

Figures/Tables 6

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References 25

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赝势函数	a/?	m_total/ $ \mu_{\rm{B}} $	m_Fe/ $ \mu_{\rm{B}} $	m_Cr/ $ \mu_{\rm{B}} $	m_Ge/ $ \mu_{\rm{B}} $
LDA	5.556	1.933	0.315	1.326	–0.022
GGA-PBE	5.697	1.959	0.040	1.901	–0.022
GGA-PBEsol	5.617	1.961	0.194	1.599	–0.026

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

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