<p>This investigation provides a theoretical method for determining the magnetic couplings in quadruple perovskite CaCu<sub>3</sub>Mn<sub>2</sub>Os<sub>2</sub>O<sub>12</sub> by using Monte Carlo Simulations (MCS) in accordance with the Ising model and a correlation between internal energy and magnetism at each site. Making use of the experimental temperature value of the material <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq1.gif" Format="GIF" Height="18" Rendition="HTML" Resolution="72" Type="Linedraw" Width="95" /> </InlineMediaObject> <EquationSource Format="TEX">\({T}_{c}^{exp}=280 K\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msubsup> <mi>T</mi> <mrow> <mi>c</mi> </mrow> <mrow> <mi mathvariant="italic">exp</mi> </mrow> </msubsup> <mo>=</mo> <mn>280</mn> <mi>K</mi> </mrow> </math></EquationSource> </InlineEquation>, which has been estimated under an applied magnetic field of <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq2.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="67" /> </InlineMediaObject> <EquationSource Format="TEX">\(h=0.1 T\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>h</mi> <mo>=</mo> <mn>0.1</mn> <mi>T</mi> </mrow> </math></EquationSource> </InlineEquation>, as well as a renormalization parameter <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq3.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="14" /> </InlineMediaObject> <EquationSource Format="TEX">\(\alpha\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>α</mi> </math></EquationSource> </InlineEquation>, we have determined the magnetic exchange couplings. Along with the magnetization at each site, magnetic susceptibility, and specific heat, the internal energy of every magnetic arrangement has been calculated. The magnetic couplings that have been founded are <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq4.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="150" /> </InlineMediaObject> <EquationSource Format="TEX">\({J}_{Cu-Mn}=10.78 meV\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>J</mi> <mrow> <mi>C</mi> <mi>u</mi> <mo>-</mo> <mi>M</mi> <mi>n</mi> </mrow> </msub> <mo>=</mo> <mn>10.78</mn> <mi>m</mi> <mi>e</mi> <mi>V</mi> </mrow> </math></EquationSource> </InlineEquation>, <InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq5.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="153" /> </InlineMediaObject> <EquationSource Format="TEX">\({J}_{Cu-Os}=22.968 meV\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>J</mi> <mrow> <mi>C</mi> <mi>u</mi> <mo>-</mo> <mi>O</mi> <mi>s</mi> </mrow> </msub> <mo>=</mo> <mn>22.968</mn> <mi>m</mi> <mi>e</mi> <mi>V</mi> </mrow> </math></EquationSource> </InlineEquation>, <InlineEquation ID="IEq6"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq6.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="149" /> </InlineMediaObject> <EquationSource Format="TEX">\({J}_{Mn-Os}=73.08 meV\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>J</mi> <mrow> <mi>M</mi> <mi>n</mi> <mo>-</mo> <mi>O</mi> <mi>s</mi> </mrow> </msub> <mo>=</mo> <mn>73.08</mn> <mi>m</mi> <mi>e</mi> <mi>V</mi> </mrow> </math></EquationSource> </InlineEquation><i>,</i> <InlineEquation ID="IEq7"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq7.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="138" /> </InlineMediaObject> <EquationSource Format="TEX">\({J}_{Cu-Cu}=0.01 meV\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>J</mi> <mrow> <mi>C</mi> <mi>u</mi> <mo>-</mo> <mi>C</mi> <mi>u</mi> </mrow> </msub> <mo>=</mo> <mn>0.01</mn> <mi>m</mi> <mi>e</mi> <mi>V</mi> </mrow> </math></EquationSource> </InlineEquation>, <InlineEquation ID="IEq8"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq8.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="154" /> </InlineMediaObject> <EquationSource Format="TEX">\({J}_{Mn-Mn}=0.001 meV\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>J</mi> <mrow> <mi>M</mi> <mi>n</mi> <mo>-</mo> <mi>M</mi> <mi>n</mi> </mrow> </msub> <mo>=</mo> <mn>0.001</mn> <mi>m</mi> <mi>e</mi> <mi>V</mi> </mrow> </math></EquationSource> </InlineEquation> and <InlineEquation ID="IEq9"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq9.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="144" /> </InlineMediaObject> <EquationSource Format="TEX">\({J}_{Os-Os}=0.002 meV\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>J</mi> <mrow> <mi>O</mi> <mi>s</mi> <mo>-</mo> <mi>O</mi> <mi>s</mi> </mrow> </msub> <mo>=</mo> <mn>0.002</mn> <mi>m</mi> <mi>e</mi> <mi>V</mi> </mrow> </math></EquationSource> </InlineEquation><i>.</i> The system exhibits a critical temperature of <InlineEquation ID="IEq10"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq10.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="84" /> </InlineMediaObject> <EquationSource Format="TEX">\({T}_{C}=280 K\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>T</mi> <mi>C</mi> </msub> <mo>=</mo> <mn>280</mn> <mi>K</mi> </mrow> </math></EquationSource> </InlineEquation>, and the calculated magnetic susceptibility shows a maximum value <InlineEquation ID="IEq11"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq11.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="22" /> </InlineMediaObject> <EquationSource Format="TEX">\({T}_{C}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>T</mi> <mi>C</mi> </msub> </math></EquationSource> </InlineEquation>, marking a phase transition, while the specific heat shows a pronounced peak at the same temperature. After <InlineEquation ID="IEq12"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8536_Article_IEq11.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="22" /> </InlineMediaObject> <EquationSource Format="TEX">\({T}_{C}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>T</mi> <mi>C</mi> </msub> </math></EquationSource> </InlineEquation>, the magnetization decreases sharply, indicating a transition to an ordered-disordered magnetic state. These findings contribute to our knowledge of the exchange couplings that control the magnetic characteristics of CaCu<sub>3</sub>Mn<sub>2</sub>Os<sub>2</sub>O<sub>12</sub> and offer a theoretical basis for its possible use in spintronics and other advanced magnetic materials.</p>

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Computational modeling of the magnetic couplings in Quadruple Perovskite CaCu3Mn2Os2O12: Monte Carlo investigation

  • Hajar El Ganich,
  • Omar Ben Lenda,
  • Soukaina Saissi,
  • Omar El Rhazouani,
  • Youssef Ait Ahmed,
  • Abdellah Halimi,
  • Elmadani Saad

摘要

This investigation provides a theoretical method for determining the magnetic couplings in quadruple perovskite CaCu3Mn2Os2O12 by using Monte Carlo Simulations (MCS) in accordance with the Ising model and a correlation between internal energy and magnetism at each site. Making use of the experimental temperature value of the material \({T}_{c}^{exp}=280 K\) T c exp = 280 K , which has been estimated under an applied magnetic field of \(h=0.1 T\) h = 0.1 T , as well as a renormalization parameter \(\alpha\) α , we have determined the magnetic exchange couplings. Along with the magnetization at each site, magnetic susceptibility, and specific heat, the internal energy of every magnetic arrangement has been calculated. The magnetic couplings that have been founded are \({J}_{Cu-Mn}=10.78 meV\) J C u - M n = 10.78 m e V , \({J}_{Cu-Os}=22.968 meV\) J C u - O s = 22.968 m e V , \({J}_{Mn-Os}=73.08 meV\) J M n - O s = 73.08 m e V , \({J}_{Cu-Cu}=0.01 meV\) J C u - C u = 0.01 m e V , \({J}_{Mn-Mn}=0.001 meV\) J M n - M n = 0.001 m e V and \({J}_{Os-Os}=0.002 meV\) J O s - O s = 0.002 m e V . The system exhibits a critical temperature of \({T}_{C}=280 K\) T C = 280 K , and the calculated magnetic susceptibility shows a maximum value \({T}_{C}\) T C , marking a phase transition, while the specific heat shows a pronounced peak at the same temperature. After \({T}_{C}\) T C , the magnetization decreases sharply, indicating a transition to an ordered-disordered magnetic state. These findings contribute to our knowledge of the exchange couplings that control the magnetic characteristics of CaCu3Mn2Os2O12 and offer a theoretical basis for its possible use in spintronics and other advanced magnetic materials.