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Density functional theory (DFT) based calculations in WIEN2k program are utilised to pursued the structural phase stability, magnetic, electronic and thermodynamic study of Co2RuSn and Co2RhSn Heusler alloys for cutting edge spintronic and advanced renewable energy solutions. With magnetic moments of 2μB (GGA) and 3μB (mBJ), both alloys demonstrates the ferromagnetic phase stability which is consistent with Slater-Pauling (SP) rule. In spin-down configuration, their half-metallic (HM) character is revealed by the mBJ approximation, with direct energy gap of 0.14 eV (Co2RuSn) and 0.23 eV (Co2RhSn). The HM nature of the alloys in spin down channels is driven by d–d hybridization which is confirmed by band profiles and density of states. The thermodynamic response is investigated by means of quasi-harmonic Debye approximation executed in BoltzTraP code. These findings highlight the alloys’ potential for spin-based devices and renewable energy applications.

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Comprehensive DFT Investigation of Half-Metallic Co2YSn (Y = Ru, Rh) Heusler Alloys for Advanced Green Energy and Spintronic Applications

  • 会议论文

  • 发表日期：

    2026年

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  • Rajinder Singh,
  • L. K. Abhilashi,
  • Shakeel Ahmad Sofi,
  • Diwaker,
  • Ashwani Kumar

摘要

Density functional theory (DFT) based calculations in WIEN2k program are utilised to pursued the structural phase stability, magnetic, electronic and thermodynamic study of Co2RuSn and Co2RhSn Heusler alloys for cutting edge spintronic and advanced renewable energy solutions. With magnetic moments of 2μB (GGA) and 3μB (mBJ), both alloys demonstrates the ferromagnetic phase stability which is consistent with Slater-Pauling (SP) rule. In spin-down configuration, their half-metallic (HM) character is revealed by the mBJ approximation, with direct energy gap of 0.14 eV (Co2RuSn) and 0.23 eV (Co2RhSn). The HM nature of the alloys in spin down channels is driven by d–d hybridization which is confirmed by band profiles and density of states. The thermodynamic response is investigated by means of quasi-harmonic Debye approximation executed in BoltzTraP code. These findings highlight the alloys’ potential for spin-based devices and renewable energy applications.