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Pressure effects on magnetism inCa2Mn2O5-type ferrites and manganites
Physical Review B ( IF 3.7 ) Pub Date : 2020-09-21 , DOI: 10.1103/physrevb.102.104426 Yongjin Shin , James M. Rondinelli
Physical Review B ( IF 3.7 ) Pub Date : 2020-09-21 , DOI: 10.1103/physrevb.102.104426 Yongjin Shin , James M. Rondinelli
The presence of ordered oxygen vacancies in perovskites governs magnetic phase stability owing to changes in crystal-field splitting with different anion geometries, polyhedral arrangements, and electronic configurations of the transition-metal cations. Here we use density functional theory calculations to assess the magnetic phase stability of (with a electronic configuration) and ( configuration), exhibiting the -type oxygen-deficient perovskite structure, with hydrostatic pressure. The -type structure is composed of square pyramidal units, the crystal-field splitting and polyhedral connectivities of which support different ground-state magnetic orders depending on -orbital filling: E-type antiferromagnetic (AFM-E) for () and G-type antiferromagnetic (AFM-G) for (). We show that hydrostatic pressure enhances the crystal-field splitting and affects the magnetic stability. We find that the AFM-E order exhibited by is robust over the surveyed ranges of applied pressures, whereas shows a magnetic transition from AFM-G to ferromagnetic spin order at GPa. We also discuss the effect of correlation strength, treated using the Hubbard correction, which we find suppresses a spin crossover transition in and shifts it to higher pressures.
中文翻译:
压力对Ca2Mn2O5型铁氧体和锰矿中磁性的影响
钙钛矿中有序氧空位的存在控制着磁性相的稳定性,这归因于具有不同阴离子几何形状,多面体排列和过渡金属阳离子的电子构型的晶体场分裂的变化。这里我们使用密度泛函理论计算来评估 (带有 电子配置)和 ( 配置),展示 型缺氧钙钛矿结构,具有静水压力。的型结构由方形金字塔单元组成,其晶体场分裂和多面体连接性取决于不同的基态磁阶,具体取决于 轨道填充:E型反铁磁(AFM-E)用于 ()和G型反铁磁(AFM-G) ()。我们表明,静水压力会增强晶体场分裂并影响磁稳定性。我们发现AFM-E订单由 在所施加压力的调查范围内具有稳健性,而 显示了从AFM-G到铁磁自旋阶的磁跃迁 GPa。我们还将讨论使用Hubbard处理的相关强度的影响 校正,我们发现抑制了自旋交叉过渡 并将其转移到更高的压力。
更新日期:2020-09-22
中文翻译:
压力对Ca2Mn2O5型铁氧体和锰矿中磁性的影响
钙钛矿中有序氧空位的存在控制着磁性相的稳定性,这归因于具有不同阴离子几何形状,多面体排列和过渡金属阳离子的电子构型的晶体场分裂的变化。这里我们使用密度泛函理论计算来评估 (带有 电子配置)和 ( 配置),展示 型缺氧钙钛矿结构,具有静水压力。的型结构由方形金字塔单元组成,其晶体场分裂和多面体连接性取决于不同的基态磁阶,具体取决于 轨道填充:E型反铁磁(AFM-E)用于 ()和G型反铁磁(AFM-G) ()。我们表明,静水压力会增强晶体场分裂并影响磁稳定性。我们发现AFM-E订单由 在所施加压力的调查范围内具有稳健性,而 显示了从AFM-G到铁磁自旋阶的磁跃迁 GPa。我们还将讨论使用Hubbard处理的相关强度的影响 校正,我们发现抑制了自旋交叉过渡 并将其转移到更高的压力。