Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study

Abstract

We use density functional theory to investigate effects of spin-orbit coupling and single-stripe-type antiferromagnetic (sAFM) ordering on the crystal structure and electronic properties of SmFeAsO. The results indicate that AFM ordering causes the crystal structure transition from tetragonal to orthorhombic, along with increase in the height of As atoms from Fe layer due to magnetostriction. It also leads to the opening of partial band gaps, the emergence of a prominent peak near Fermi energy (E_F) in the density of states (DOS) and a reduction in Fermi surface nesting. The study finds a correlation between the calculated area under the DOS curve, spanning from E_F to the first peak above it, and the optimal electron-doped concentration required for inducing superconductivity in SmFeAsO. The findings suggest that spin and charge density waves can play important roles in the superconducting mechanism of Fe-based superconductors. Our calculations demonstrate that spin-orbit coupling reduces electronic correlation.