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

The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca 2 N 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 Ca 2 N is a metal and the Ca 3 p , 4 s and N 2 p 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.