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• W2892041036 abstract "The search for room-temperature magnetocaloric materials for refrigeration has led to investigations of double perovskites. In particular, a puzzle has appeared in the La$_2$MnNiO$_6$, La$_2$MnCoO$_6$ and La$_2$MnFeO$_6$ family of compounds. They share the same crystal structure, but while La$_2$MnNiO$_6$ and La$_2$MnCoO$_6$ are ferromagnets below room temperature, La$_2$MnFeO$_6$, contrary to simple expectations, is a ferrimagnet. To solve this puzzle, we use density-functional theory calculations to investigate the electronic structure and magnetic exchange interactions of the ordered double perovskites. Our study reveals the critical role played by local electron-electron interaction in the Fe-$d$ orbital to promote the Fe$^{3+}$ valence state with half-filled $d$-shell over Fe$^{2+}$ and to establish a ferrimagnetic ground state for La$_2$MnFeO$_6$. The importance of Hund's coupling and Jahn-Teller distortion on the Mn$^{4+}$ ion is also pointed out. Exchange constants are extracted by comparing different magnetically ordered states. Mean-field and classical Monte-Carlo calculations on the resulting model give trends in $T_C$ that are in agreement with experiments on this family of materials." @default.
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• W2892041036 date "2018-09-17" @default.
• W2892041036 modified "2023-10-17" @default.
• W2892041036 title "Electronic and magnetic properties of the candidate magnetocaloric-material double perovskites <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>MnCoO</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math> , <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>MnNiO</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:…" @default.
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• W2892041036 doi "https://doi.org/10.1103/physrevb.98.125132" @default.
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