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<p>Magnetic perovskites are significant for their applications in advanced spintronic devices due to their unique magnetic and electronic properties. This study comprehensively addresses the spin-polarized computations on the electromagnetic, optoelectronic, structural, mechanical, and thermoelectric characteristics of A<sub>2</sub>FeB′F<sub>6</sub> (A = K, Na: B′ = Ag, Au). The Fe atoms participated majorly to achieve a large magnetic moment of 5.0µ<sub>B</sub>. Spin-up levels for all perovskites show an insulating character with large bandgap, while spin-down states exhibit semiconductor character with an indirect bandgap (Г–W) of 1.93&#xa0;eV, 1.46&#xa0;eV, and 1.95&#xa0;eV for K<sub>2</sub>FeAgF<sub>6</sub>, K<sub>2</sub>FeAuF<sub>6</sub>, and Na<sub>2</sub>FeAgF<sub>6</sub>, respectively. Mechanical traits characterized brittleness for K<sub>2</sub>FeAuF<sub>6</sub> and ductility for K<sub>2</sub>FeAgF<sub>6</sub> and Na<sub>2</sub>FeAgF<sub>6</sub>. A variety of optical attributes are computed to judge their performance from the practical point of view. The transport parameters are also determined for both spin levels, which shows high electrical conductivities and ZT values in both spin levels.</p> Graphical Abstract <p></p>

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The magneto-electronic, mechanical, structural, transport, and optoelectronic attributes of A2FeB′F6 (A = K, Na: B′ = Ag, Au) fluoroperovskites: Spin-polarized calculations

  • 期刊论文

  • 发表日期：

    2025年4月3日

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  • Inamul Mursaleen,
  • Junaid Munir,
  • Quratul Ain,
  • Ibrahim Albrahee,
  • Saif M. H. Qaid,
  • Abdullah S. Aldwayyan

摘要

Magnetic perovskites are significant for their applications in advanced spintronic devices due to their unique magnetic and electronic properties. This study comprehensively addresses the spin-polarized computations on the electromagnetic, optoelectronic, structural, mechanical, and thermoelectric characteristics of A2FeB′F6 (A = K, Na: B′ = Ag, Au). The Fe atoms participated majorly to achieve a large magnetic moment of 5.0µB. Spin-up levels for all perovskites show an insulating character with large bandgap, while spin-down states exhibit semiconductor character with an indirect bandgap (Г–W) of 1.93 eV, 1.46 eV, and 1.95 eV for K2FeAgF6, K2FeAuF6, and Na2FeAgF6, respectively. Mechanical traits characterized brittleness for K2FeAuF6 and ductility for K2FeAgF6 and Na2FeAgF6. A variety of optical attributes are computed to judge their performance from the practical point of view. The transport parameters are also determined for both spin levels, which shows high electrical conductivities and ZT values in both spin levels.

Graphical Abstract