铅铜钒溴磷酸盐的关联电子结构和局域自旋：一种DMFT研究
Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study
AI总结：
研究了Pb$_9$Cu(VO$_4$)$_6$Br$_2$的关联电子结构和局域自旋行为，发现其在特定掺杂条件下表现出增强的自旋波动特征。
摘要：
我们利用DFT+DMFT方法，采用两个轨道以铜为中心的低能模型，研究了铜掺杂的铅钒溴磷酸盐Pb$_9$Cu(VO$_4$)$_6$Br$_2$的关联电子结构和局域自旋行为。模拟在多种温度（20、60、100 K）和广泛的带填充度（2.46 ≤ n ≤ 3.54）下进行。我们发现，该化合物即使在动态处理相关性时仍保持金属特性（n ≃ 3）。远离n ≃ 3，电子和空穴掺杂都会使系统趋向非费米液体行为，谱权重从低能峰转移到上部和下部Hubbard-like特征。通过分析低频自能指数和局域自旋磁化率的动态部分，我们识别出在略微空穴掺杂侧（n ≃ 2.94）存在增强的自旋波动狭窄窗口，即文献中报道的多轨道Hund金属的自旋冻结交叉区。这使Pb$_9$Cu(VO$_4$)$_6$Br$_2$成为Cu掺杂磷酸盐家族中具有前景的成员。
英文摘要：
We study the correlated electronic structure and local spin behaviour of the copper-substituted lead-vanadium bromine apatite Pb$_9$Cu(VO$_4$)$_6$Br$_2$ using DFT+DMFT with a two-orbital Cu-centred low-energy model. Simulations are done for several temperatures (20, 60, 100 K) and a broad range of band fillings 2.46 $\leq$ n $\leq$ 3.54. We find that the present compound stays metallic even once correlations are treated dynamically around the stoichiometric filling (n $\simeq$ 3). Away from n $\simeq$ 3, both hole and electron doping drive the system toward non-Fermi-liquid behaviour, and spectral weight is transferred from the low-energy peak into upper and lower Hubbard-like features. By analysing the low-frequency self-energy exponent and the dynamical part of the local spin susceptibility, we identify a narrow window of enhanced spin fluctuations on the slightly hole-doped side (n $\simeq$ 2.94), i.e. a spin-freezing-crossover regime of the kind reported in the literature for multiorbital Hund metals. This places Pb$_9$Cu(VO$_4$)$_6$Br$_2$ among the promising members of the Cu-substituted apatite family.
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