论文标题
评估来自完全自符的破碎与对称GW和高温扩展的尿素温度：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
论文作者
论文摘要
使用完全自洽的热对称性GW，我们为一系列过渡金属氧化物（NiO，COO，FEO，MNO）构建有效的磁性海森伯格汉密尔顿人，捕获了对磁性状态的严格但浓缩的描述。然后应用高温膨胀，我们找到了自旋敏感性和比热的分解系数。发现序列的收敛半径决定了Neel温度。 NIO，COO和FEO在最近的邻居（NN）和下一个最邻居（NNN）之间的主要抗铁磁相互作用之间包含小的铁磁相互作用。对于他们来说，衍生的Neel温度与实验非常吻合。 MNO的情况是不同的，因为NN和NNN耦合都是抗磁磁性且幅度可比的，因此，估计的Neel温度误差较大，这是电子结构计算未捕获的其他效果的签名。
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.
