论文标题
完全非谐的，非扰动的葡萄纤维重新归一化的电子带结构理论
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures
论文作者
论文摘要
我们开发了一种原理方法来治疗固体中振动相互作用，从而克服了最先进的电子 - phonon耦合形式主义的主要局限性。特别是，通过从头算分子动力学模拟，将核动力学中的非谐作用解释为所有阶。这种非扰动，自洽的方法评估了沿计算的非谐轨迹的波函数的响应。因此，它充分考虑了核和电子自由度之间的耦合。我们通过计算硅和立方Perovskite Srtio3的温度依赖性，动量分辨的光谱函数来验证和证明该概念的优点，这是一种具有软模式的强烈静脉材料。在后一种情况下，我们的方法表明，非谐度和高阶振动耦合对有限植物的电子结构产生了重大贡献，显着影响带隙和有效的质量，因此，以及宏观的特性，例如运输系数。
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear dynamics are accounted to all orders via ab initio molecular dynamics simulations. This non-perturbative, self-consistent approach evaluates the response of the wave functions along the computed anharmonic trajectory; thus it fully considers the coupling between nuclear and electronic degrees of freedom. We validate and demonstrate the merits of the concept by calculating temperature-dependent, momentum-resolved spectral functions for silicon and the cubic perovskite SrTiO3, a strongly anharmonic material featuring soft modes. In the latter case, our approach reveals that anharmonicity and higher-order vibronic couplings contribute substantially to the electronic-structure at finite-temperatures, noticeably affecting band gaps and effective masses, and hence macroscopic properties such as transport coefficients.
