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<p>This paper examined electrical, structural, magnetic, and ferromagnetism characteristics of AgZnF<sub>3</sub> perovskite. To accomplish this, we combine KKR-CPA with GGA to analyze the material configurations doped at 5% concentration in the F position with <i>C, N, and O.</i> For AgZn(F<sub>0.95</sub>N<sub>0.05</sub>)<sub>3</sub> and AgZn(F<sub>0.95</sub>O<sub>0.05</sub>)<sub>3</sub>, ferromagnetic stability is obtained, where (N, and O)-2p are set on the spin-down of E<sub>F</sub> associated with the half metallic, the AgZn(F<sub>0.95</sub>N<sub>0.05</sub>)<sub>3</sub> and AgZn(F<sub>0.95</sub>O<sub>0.05</sub>)<sub>3</sub> alloys that exhibit a half-metallic nature. The configuration that is predicted by the charge state is closer to the O<sup>2−</sup> electron configuration, where the O-2p state occupies the downside of E<sub>F</sub>. The half-metallic conduct is predicted, since the N-2p state is around the downside of E<sub>F</sub>. Furthermore, the spin moment trend is observed as <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10948_2025_7023_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="188" /> </InlineMediaObject> <EquationSource Format="TEX">\(\Vert {M}^{O}\Vert &lt;\Vert {M}^{N}\Vert &lt;\Vert {M}^{C}\Vert\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mrow> <mo stretchy="false">‖</mo> </mrow> <msup> <mrow> <mi>M</mi> </mrow> <mi>O</mi> </msup> <mrow> <mo stretchy="false">‖</mo> <mo>&lt;</mo> <mo stretchy="false">‖</mo> </mrow> <msup> <mrow> <mi>M</mi> </mrow> <mi>N</mi> </msup> <mrow> <mo stretchy="false">‖</mo> <mo>&lt;</mo> <mo stretchy="false">‖</mo> </mrow> <msup> <mrow> <mi>M</mi> </mrow> <mi>C</mi> </msup> <mrow> <mo stretchy="false">‖</mo> </mrow> </mrow> </math></EquationSource> </InlineEquation>. Our analysis of the AgZn(F<sub>0.95</sub>C<sub>0.05</sub>)<sub>3</sub> alloy indicates that the p-p interaction hybridizes the F-2p and C-2p orbitals between − 1.63 and − 0.68&#xa0;eV. Within the alloy, there is an indirect exchange contact between the localized magnetic moments carried by the electrons and the impurity holes.</p>

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Electrical, Magnetic, and Structural Characteristics of C, N, and O Doped AgZnF3 Perovskite: The KKR-CPA Framework

  • 期刊论文

  • 发表日期：

    2025年7月17日

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  • Ayoub Koufi,
  • Younes Ziat,
  • Hamza Belkhanchi

摘要

This paper examined electrical, structural, magnetic, and ferromagnetism characteristics of AgZnF3 perovskite. To accomplish this, we combine KKR-CPA with GGA to analyze the material configurations doped at 5% concentration in the F position with C, N, and O. For AgZn(F0.95N0.05)3 and AgZn(F0.95O0.05)3, ferromagnetic stability is obtained, where (N, and O)-2p are set on the spin-down of EF associated with the half metallic, the AgZn(F0.95N0.05)3 and AgZn(F0.95O0.05)3 alloys that exhibit a half-metallic nature. The configuration that is predicted by the charge state is closer to the O2− electron configuration, where the O-2p state occupies the downside of EF. The half-metallic conduct is predicted, since the N-2p state is around the downside of EF. Furthermore, the spin moment trend is observed as \(\Vert {M}^{O}\Vert <\Vert {M}^{N}\Vert <\Vert {M}^{C}\Vert\) ‖ M O ‖ < ‖ M N ‖ < ‖ M C ‖ . Our analysis of the AgZn(F0.95C0.05)3 alloy indicates that the p-p interaction hybridizes the F-2p and C-2p orbitals between − 1.63 and − 0.68 eV. Within the alloy, there is an indirect exchange contact between the localized magnetic moments carried by the electrons and the impurity holes.