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arXiv 2112.02808cond-mat.str-elcond-mat.mes-hall
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AV $_3$ Sb $_5$体系磁和电荷不稳定性的第一性原理理论

First principles theory for the magnetic and charge instabilities in AV$_3$Sb$_5$ systems

Hai-Yang Ma, Jianpeng Liu

摘要:

具有层状kagome晶格结构的钒基材料AV $_3$ Sb $_5$(A=K,Rb,Cs)由于发现了拓扑非平凡能带结构、电荷密度波态、巨反常霍尔效应以及低温超导相而引起了人们的广泛关注。在这项工作中,我们从理论上研究了这类材料的磁和电荷不稳定性的基础上第一性原理计算。我们发展了一种方法来计算定义在亚晶格轨道自旋空间的广义磁化率张量,库仑相互作用的影响处理广义无规相位近似(RPA)。RPA磁化率计算表明,在$Γ$点存在三种主导的铁磁不稳定模式,这一结果进一步得到了包含在位和位间库仑相互作用的非限制自洽Hartree-Fock计算的验证.位间相互作用的引入往往会抑制由于从V到Sb位的电荷转移而产生的自旋铁磁性,导致每个V原子的弱自旋磁矩$\sim 0.1μ_{\textrm{B}}$具有小的本征反常霍尔电导。在这种弱自旋铁磁态中,由于自旋-轨道耦合效应,可以产生电流环。铁磁态的电子结构得到了明显的重构,两个能带的电子和空穴载流子几乎得到了补偿。另一方面,在$M$点没有发现电子-电子库仑作用驱动的发散不稳定模式。第一性原理声子计算表明,有不稳定的声子模式,往往会驱动系统到一个逆大卫之星结构。我们的研究结果表明,在系统中的磁和电荷通道可能有单独的相变。

英文摘要:

Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous Hall effect, as well as unusual superconducting phase at low temperatures. In this work, we theoretically study the magnetic and charge instabilities for this class of materials based on first principles calculations. We develop a method to calculate the generalized susceptibility tensor defined in the sublattice-orbital-spin space, with the effects of Coulomb interactions treated by generalized random phase approximation (RPA). The RPA susceptibility calculations indicate that there are three leading ferromagnetic instability modes at $Γ$ point, which are further verified by unrestricted self-consistent Hartree-Fock calculations including both the on-site and inter-site Coulomb interactions. The inclusion of inter-site interactions tend to suppress the spin ferromagnetism due to charge transfer from the V to Sb sites, leading to weak spin magnetic moments $\sim 0.1μ_{\textrm{B}}$ per V atom with small intrinsic anomalous Hall conductivity. Current loops can be generated in such weak spin ferromagnetic states as a result of spin-orbit coupling effects. The electronic structures in the ferromagnetic states are significantly reconstructed which have nearly compensated electron and hole carriers from two bands. On the other hand, we do not find any diverging instability mode at $M$ point driven by electron-electron Coulomb interactions. First principles phonon calculations indicate that there are unstable phonon modes which tend to drive the system into an inverse star-of-David structure. Our results indicate that there may be separate phase transitions in the magnetic and charge channels in the system.

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