# 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.

## Key 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.

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Source: https://tomesphere.com/paper/1901.04594