Electron—Phonon Interaction, Phonon and Electronic Structures of Layered Electride Ca2N

Abstract

The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca2N are investigated by the DFT-LDA (density functional theory in local density approximation) plane-wave method. The phonon dispersion, the partial phonon density of states and the atomic eigenvectors of zero-center phonons are studied. The electronic band dispersion and partial density of states conclude that Ca2N is a metal and the Ca 3p, 4s and N 2p orbitals are hybridized. For the analysis of an electron-phonon interaction and its contribution of the Eliashberg function to resistance was calculated and a temperature dependence of resistance due to electron-phonon interaction was found.