论文标题
使用PAW方法和Wannier函数的电子波相互作用
Electron-Phonon Interactions Using the PAW Method and Wannier Functions
论文作者
论文摘要
我们提出了一种用于计算投影仪增强波方法中的电子 - phonon相互作用的Ab-Initio密度功能理论方法。所需的电子 - 音波矩阵元件被定义为爪子方法中单电子能的第二个衍生物。由于PAW方法导致了广义的特征值问题，因此所得的电子 - 光矩阵元素缺乏一些通常用于简单特征值问题和全电子公式的对称性。我们讨论了我们对电子 - phonon矩阵元素的定义与其他制剂之间的关系。为了有效地评估物理特性，我们引入了一个陷入僵局的交流方案，再次适应了广义特征值问题。为了探索该方法的数值特征，计算了钻石的温度依赖性带隙重新归一化，并将其与以前的出版物进行比较。此外，我们将方法应用于选定的二进制化合物，并表明所获得的零点重态度与文献和实验中发现的其他值非常吻合。
We present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon matrix elements are defined as the second derivative of the one-electron energies in the PAW method. As the PAW method leads to a generalized eigenvalue problem, the resulting electron-phonon matrix elements lack some symmetries that are usually present for simple eigenvalue problems and all-electron formulations. We discuss the relation between our definition of the electron-phonon matrix element and other formulations. To allow for efficient evaluation of physical properties, we introduce a Wannier-interpolation scheme, again adapted to generalized eigenvalue problems. To explore the method's numerical characteristics, the temperature-dependent band-gap renormalization of diamond is calculated and compared with previous publications. Furthermore, we apply the method to selected binary compounds and show that the obtained zero-point renormalizations agree well with other values found in literature and experiments.
