Electronic structure and magnetism of ThFeAsN

Abstract

The electronic structure and magnetic properties of ThFeAsN, a newly discovered superconductor, are investigated by means of first-principles calculations. ThFeAsN shares electronic structure and magnetic properties similar to those of LaOFeAs. Its calculated ground state is the stripe antiferromagnetic state. The hole-like Fermi surfaces (FSs) along the line largely overlap with the electron-like FS along the line with the vector . Such significant FS nesting induces a peak of the bare susceptibility at the M-point.