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arXiv 2209.14904cond-mat.mtrl-sci
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从完全自洽对称破缺GW和高温膨胀估算Neel温度:应用于立方过渡金属氧化物

Evaluation of Neel temperatures from fully self-consistent broken-symmetry GW and high-temperature expansion: application to cubic transition-metal oxides

Pavel Pokhilko, Dominika Zgid

摘要:

使用完全自洽的热破缺对称GW,我们构建了一系列过渡金属氧化物(NiO,CoO,FeO,MnO)的有效磁性海森堡哈密顿量,捕获严格的,但浓缩的磁状态的描述。然后,应用高温膨胀,我们找到了自旋磁化率和比热的分解系数。所发现的系列的收敛半径决定了Neel温度。NiO、CoO和FeO在最近邻(NN)之间包含小的铁磁相互作用,在次最近邻(NNN)之间包含占主导地位的反铁磁相互作用。对它们来说,导出的Neel温度与实验结果符合得很好. MnO的情况是不同的,因为NN和NNN耦合都是反铁磁的,并且在幅度上相当,因此估计的Neel温度的误差较大,这是电子结构计算未捕获的附加效应的特征。

英文摘要:

Using fully self-consistent thermal broken-symmetry GW we construct effective magnetic Heisenberg Hamiltonians for a series of transition metal oxides (NiO, CoO, FeO, MnO), capturing a rigorous but condensed description of the magnetic states. Then applying high-temperature expansion, we find the decomposition coefficients for spin susceptibility and specific heat. The radius of convergence of the found series determine the Neel temperature. The NiO, CoO, and FeO contain a small ferromagnetic interaction between the nearest neighbors (NN) and the dominant antiferromagnetic interaction between the next-nearest neighbors (NNN). For them the derived Neel temperatures are in a good agreement with experiment. The case of MnO is different because both NN and NNN couplings are antiferromagnetic and comparable in magnitude, for which the error in the estimated Neel temperature is larger, which is a signature of additional effects not captured by electronic structure calculations.

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