Electron-phonon interactions using the projector augmented-wave method and Wannier functions

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    TEMPERATURE-DEPENDENCE;    THERMAL-EXPANSION;    DIRECT-GAP;    SILICON;    SEMICONDUCTORS;    CONVERGENCE;    PERFORMANCE;    CONSTANTS;   

DOI  :  10.1103/PhysRevB.101.184302

来源: SCIE

【 摘 要 】

We present an ab initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave (PAW) 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.

【 授权许可】

Free