Electronic Structure and Lattice dynamics of NaFeAs

TL;DR

This paper investigates the electronic structure, lattice dynamics, and electron-phonon interactions in NaFeAs using first-principle calculations, revealing SDW ground state, Fermi surface properties, and specific phonon couplings.

Contribution

It provides a comprehensive theoretical analysis of NaFeAs's electronic and lattice properties, highlighting the SDW ground state and specific phonon-electron interactions.

Findings

NaFeAs has similar electronic structures to other Fe pnictides.

A spin density wave with wave vector Q_M is predicted as the ground state.

Strong electron-phonon coupling involves As and Na vibrations.

Abstract

The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the instability of Fe pnictides and is explained on the basis of a tight-binding model. The de Haas-van Alphen parameters for the Fermi surface (FS) of NaFeAs have been calculated. A $\mathbf{Q}_{M}=(1/2,1/2,0)$ spin density wave (SDW) instead of a charge density wave (CDW) ground state is predicted based on the calculated generalized susceptibility $\chi(\mathbf{q})$ and a criterion derived from a restricted Hatree-Fock model. The strongest electron-phonon (e-p) coupling has been found to involve only As, Na z-direction vibration with linear-response calculations. A possible enhancement mechanism for e-p coupling due to correlation is suggested.