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Ab initio calculations of electron band structure, density of states, and total energies for PbSe and Pb1-xMnxSe supercells in ferromagnetic and antiferromagnetic phases are determined in the LSDA + Hubbard-U correction on DZDP basis by using Quantum ATK - Atomistic Simulation Software. The partial density of states shows the nature of forming energy levels in the electron band structure. It was obtained, that the band gap increases with increasing of Mn atom concentration in the antiferromagnetic phase, but in the ferromagnetic phase, the band gap doesn’t change. The band gap of PbSe was Eg = 0.23 eV, for antiferromagnetic supercell Pb30Mn2Se32 was Eg = 1.18 eV, for ferromagnetic Pb30Mn2Se32 was Eg = 0.23 eV, for antiferromagnetic Pb60Mn2Se62 was Eg = 0.26 eV and ferromagnetic Pb60Mn2Se62 was Eg = 0.23 eV. Total energies for ferromagnetic and antiferromagnetic phases shows that in Pb30Mn2Se32 supercell more stable ferromagnetic phase, but in Pb60Mn2Se62 more stable antiferromagnetic phase.

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Ab Initio Calculation of Electronic Band Structure of PbMnSe

  • 会议论文

  • 发表日期：

    2025年

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  • Matanat A. Mehrabova,
  • Adila B. Zeynalova,
  • Sevinj S. Babayeva,
  • Sadagat I. Hasanova,
  • Gulshan R. Aliyeva,
  • Lala R. Rashidova

摘要

Ab initio calculations of electron band structure, density of states, and total energies for PbSe and Pb1-xMnxSe supercells in ferromagnetic and antiferromagnetic phases are determined in the LSDA + Hubbard-U correction on DZDP basis by using Quantum ATK - Atomistic Simulation Software. The partial density of states shows the nature of forming energy levels in the electron band structure. It was obtained, that the band gap increases with increasing of Mn atom concentration in the antiferromagnetic phase, but in the ferromagnetic phase, the band gap doesn’t change. The band gap of PbSe was Eg = 0.23 eV, for antiferromagnetic supercell Pb30Mn2Se32 was Eg = 1.18 eV, for ferromagnetic Pb30Mn2Se32 was Eg = 0.23 eV, for antiferromagnetic Pb60Mn2Se62 was Eg = 0.26 eV and ferromagnetic Pb60Mn2Se62 was Eg = 0.23 eV. Total energies for ferromagnetic and antiferromagnetic phases shows that in Pb30Mn2Se32 supercell more stable ferromagnetic phase, but in Pb60Mn2Se62 more stable antiferromagnetic phase.