论文标题
Mott Metal-Metal-unsulator从稳态密度功能理论转变
Mott metal-insulator transition from steady-state density functional theory
论文作者
论文摘要
我们提出了一种计算有效的方法，可以使用理想化的扫描隧道显微镜（STM）设置在稳态密度功能理论（I-DFT）框架中获得大量系统的光谱函数。我们通过STM尖端计算电流，然后从有限的偏置差分电导率中提取光谱函数。 I-DFT的虚拟非相互作用系统具有交换 - 相关（XC）对偏差的贡献，可确保与真实交互系统相同的电流。使用费米 - 液体理论建立XC偏置的确切特性，然后实现以构建哈伯德模型的近似值。我们显示了两个不同的晶格结构，表明金属 - 绝缘体的过渡是由i-DFT捕获的。
We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized Scanning Tunneling Microscope (STM) setup. We calculate the current through the STM tip and then extract the spectral function from the finite-bias differential conductance. The fictitious non-interacting system of i-DFT features an exchange-correlation (xc) contribution to the bias which guarantees the same current as in the true interacting system. Exact properties of the xc bias are established using Fermi-liquid theory and subsequently implemented to construct approximations for the Hubbard model. We show for two different lattice structures that the metal-insulator transition is captured by i-DFT.
