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<p>This investigation provides a comprehensive analysis of the intrinsic properties of the novel inorganic-filled skutterudites, DyCo<sub>4</sub>P<sub>12</sub> (X = P, As). Employing the full-potential linearized augmented plane wave method within the WIEN2k package, we systematically examined structural, electronic, magnetic, mechanical, and thermoelectric characteristics. Structural stability was confirmed through the Birch–Murnaghan equation of state calculations, with the ferromagnetic phase determined to be energetically favored over nonferromagnetic configurations. Optimized lattice parameters exhibited excellent agreement with published benchmarks. Electronic structure calculations utilizing generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof and Tran-Blaha modified Becke–Johnson (TB-mBJ) functionals unequivocally established the metallic nature of these materials. Moreover, the observed spin-splitting within the two-dimensional band structures indicated a net magnetization of 4&#xa0;μB per compound, highlighting their potential for spintronic applications. Mechanical stability was verified through the calculation of elastic constants, consistent with cubic symmetry. Thermoelectric properties were predicted using the BoltzTraP package. The combination of favorable structural, electronic, magnetic, mechanical, and thermoelectric properties positions these materials as promising candidates for advanced spintronic and energy harvesting technologies.</p>

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Investigation of the Structural, Electronic, Magnetic, Mechanical, and Thermoelectric Properties of Rare-Earth-Based Compounds DyCo4P12 (X = P, As) Through Advanced Computational Techniques

  • 期刊论文

  • 发表日期：

    2025年2月20日

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  • Poorva Nayak,
  • Dinesh C. Gupta

摘要

This investigation provides a comprehensive analysis of the intrinsic properties of the novel inorganic-filled skutterudites, DyCo4P12 (X = P, As). Employing the full-potential linearized augmented plane wave method within the WIEN2k package, we systematically examined structural, electronic, magnetic, mechanical, and thermoelectric characteristics. Structural stability was confirmed through the Birch–Murnaghan equation of state calculations, with the ferromagnetic phase determined to be energetically favored over nonferromagnetic configurations. Optimized lattice parameters exhibited excellent agreement with published benchmarks. Electronic structure calculations utilizing generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof and Tran-Blaha modified Becke–Johnson (TB-mBJ) functionals unequivocally established the metallic nature of these materials. Moreover, the observed spin-splitting within the two-dimensional band structures indicated a net magnetization of 4 μB per compound, highlighting their potential for spintronic applications. Mechanical stability was verified through the calculation of elastic constants, consistent with cubic symmetry. Thermoelectric properties were predicted using the BoltzTraP package. The combination of favorable structural, electronic, magnetic, mechanical, and thermoelectric properties positions these materials as promising candidates for advanced spintronic and energy harvesting technologies.