Phonon and electronic structures and resistance of layered electride Ca2N: DFT calculations

TL;DR

This study uses DFT calculations to analyze phonon and electronic properties of layered electride Ca2N, revealing its metallic nature, electron-phonon interactions, and temperature-dependent resistance consistent with experimental data.

Contribution

First comprehensive DFT analysis of phonon and electronic structures of Ca2N, including electron-phonon interactions and resistance behavior.

Findings

Ca2N is confirmed as a metal with hybridized orbitals.

Electron-phonon interaction significantly influences temperature-dependent resistance.

Calculated properties agree well with experimental results.

Abstract

The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca2N are investigated by the DFT-LDA 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 (EPI) and its contribution to resistance the Eliashberg function was calculated and a temperature dependence of resistance caused EPI was found. The present results are in good agreement with experiment data.