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<p>The generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE) and the generalized gradient approximation plus Hubbard (GGA + U) method are used in this work to examine the structural, electronic, magnetic, thermoelectric and optical properties of cubic perovskite RECrO<sub>3</sub> (where RE = Dy, Gd and Nd). Strong agreement between the experimental results and the structural properties is shown. In the ferromagnetic (FM) state, RECrO<sub>3</sub> (RE = Dy, Gd and Nd) is more energetically stable, according to the relationship between unit cell volume and total energy. The electronic properties reveal that the RECrO<sub>3</sub> compounds (RE = Dy, Gd and Nd) exhibit metallic behavior in the spin-up state. Still, under the GGA approximation, they function as degenerate semiconductors in the spin-down state. The band gap of NdCrO<sub>3</sub> is minimal, measuring 0.4&#xa0;eV in the spin-up state according to the GGA approximation. In the spin-down state of the GGA + U framework, GdCrO<sub>3</sub> and NdCrO<sub>3</sub> exhibit characteristics of a degenerate semiconductor. The optical parameters of RECrO<sub>3</sub> compounds (RE = Dy, Gd and Nd) are the absorption coefficient, optical conductivity and dielectric constant. From 0 to 900&#xa0;K, we evaluated the thermoelectric properties as a function of temperature. These materials' low reflectance in the visible and ultraviolet bands and high optical absorption coefficients make them more appropriate for solar cell applications. These results imply significant promise for thermoelectric applications with this material.</p>

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Optoelectronic and thermoelectric properties of rare earth-doped CrO3 orthorhombic perovskite for prospective energy applications

  • 期刊论文

  • 发表日期：

    2026年5月23日

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  • AMAN KUMAR,
  • ANUJ KUMAR,
  • VIVEK KUMAR NAUTIYAL,
  • NAZIA IRAM

摘要

The generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE) and the generalized gradient approximation plus Hubbard (GGA + U) method are used in this work to examine the structural, electronic, magnetic, thermoelectric and optical properties of cubic perovskite RECrO3 (where RE = Dy, Gd and Nd). Strong agreement between the experimental results and the structural properties is shown. In the ferromagnetic (FM) state, RECrO3 (RE = Dy, Gd and Nd) is more energetically stable, according to the relationship between unit cell volume and total energy. The electronic properties reveal that the RECrO3 compounds (RE = Dy, Gd and Nd) exhibit metallic behavior in the spin-up state. Still, under the GGA approximation, they function as degenerate semiconductors in the spin-down state. The band gap of NdCrO3 is minimal, measuring 0.4 eV in the spin-up state according to the GGA approximation. In the spin-down state of the GGA + U framework, GdCrO3 and NdCrO3 exhibit characteristics of a degenerate semiconductor. The optical parameters of RECrO3 compounds (RE = Dy, Gd and Nd) are the absorption coefficient, optical conductivity and dielectric constant. From 0 to 900 K, we evaluated the thermoelectric properties as a function of temperature. These materials' low reflectance in the visible and ultraviolet bands and high optical absorption coefficients make them more appropriate for solar cell applications. These results imply significant promise for thermoelectric applications with this material.