NiS $_2$的门控Mott相变
Gating-Induced Mott Transition in NiS$_2$
摘要：
NiS $_2$已被广泛认为是研究带宽控制的Mott转变的模型系统，如通过S位点上的等价Se化学取代所实现的。受电解质选通技术的启发，我们从理论上研究了由选通引起的填充控制的Mott转变，这种转变具有避免掺杂无序和化学计量变化的优点。我们结合密度泛函理论和动力学场论研究了这种填充控制的跃迁，并与带宽控制的情况进行了比较。我们绘制了一个温度填充相图，并发现莫特绝缘体金属过渡发生适度增加的电子浓度，以及现有的电解质门控实验的能力。我们发现，在金属相的费米能级处存在着显著的非相干分量。与此相反，频谱权重保持相当一致的情况下，带宽控制的过渡。
英文摘要：
NiS$_2$ has been widely regarded as a model system to study the bandwidth-controlled Mott transition, as enabled by isovalent Se chemical substitution on the S sites. Motivated by advances in electrolyte gating, we theoretically investigate the filling-controlled Mott transition induced by gating, which has the advantage of avoiding dopant disorder and stoichiometric changes. We use combined Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) to study such a filling-controlled transition and compare it with the case of bandwidth control. We draw a temperature-filling phase diagram and find that the Mott-insulator to metal transition occurs with modest added electron concentrations, well within the capabilities of existing electrolyte gating experiments. We find that there is significant incoherent weight at the Fermi level in the metallic phase when the transition is induced by gating. In contrast, the spectral weight remains rather coherent in the case of the bandwidth-controlled transition.
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