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We report here ab initio study of a novel potential all-d-metal Heusler alloy Co2MnNb using the comparison of local spin density approximations (LDA) with Perdew–Burke–Ernzerh parameterized generalized gradient approximation (PBE-GGA) for structural optimization while modified Becke–Johnson potential (mBJ) exchange–correlation potentials to examine various characteristic electronic properties of the alloy under study. Employing Birch–Murnaghan equation of state, we construct the energy-versus-volume curve, facilitating the determination of stable phases and structural parameters of the investigated alloys. Structural optimization in both non-magnetic (NM) and spin-polarized (FM) states reveals the stability of the alloy in the FM state. The compound exhibits metallic behavior in bulk, with notable anisotropic semiconducting behavior for down spin while pure metallic behavior for up spin electrons. Partial density of states of each element of the composition is also analyzed to compare their respective contribution toward the observed band structure. The anisotropic behavior of Co2MnNb for a specific spin state could be of importance in future spintronic and other thin-film device applications.

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Ab Initio Investigations of Novel Potential All-d-Metal Heusler Alloys Co2MnNb

  • 会议论文

  • 发表日期：

    2025年

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  • Sumit Kumar,
  • Diwaker,
  • Vivek Kumar,
  • Karan S. Vinayak,
  • Shyam Lal Gupta

摘要

We report here ab initio study of a novel potential all-d-metal Heusler alloy Co2MnNb using the comparison of local spin density approximations (LDA) with Perdew–Burke–Ernzerh parameterized generalized gradient approximation (PBE-GGA) for structural optimization while modified Becke–Johnson potential (mBJ) exchange–correlation potentials to examine various characteristic electronic properties of the alloy under study. Employing Birch–Murnaghan equation of state, we construct the energy-versus-volume curve, facilitating the determination of stable phases and structural parameters of the investigated alloys. Structural optimization in both non-magnetic (NM) and spin-polarized (FM) states reveals the stability of the alloy in the FM state. The compound exhibits metallic behavior in bulk, with notable anisotropic semiconducting behavior for down spin while pure metallic behavior for up spin electrons. Partial density of states of each element of the composition is also analyzed to compare their respective contribution toward the observed band structure. The anisotropic behavior of Co2MnNb for a specific spin state could be of importance in future spintronic and other thin-film device applications.