2012/08/21 by Timur Bazhirov, Marvin L. Cohen
Materials Science · Physics and Astronomy · #Antiferromagnetism #Charge (physics) #Condensed matter physics #Doping #Fermi level #Fermi surface #Iron-based superconductors research #Magnetic and transport properties of perovskites and related materials #Magnetic field #Magnetic moment #Magnetization #Materials science #Monolayer #Nanotechnology #Pairing #Physics #Physics of Superconductivity and Magnetism #Pseudopotential #Quantum mechanics #Spin (aerodynamics) #Superconductivity #cond-mat.mtrl-sci #cond-mat.supr-con #physics.comp-ph
paper · pdf · doi:10.1088/0953-8984/25/10/105506
published as J. Phys.: Condens. Matter 25 (2013) 105506
arxiv created 2012/08/21 · openalex publication_date 2013/02/08 · arxiv updated 2013/02/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard- and striped-antiferromagnetic (AFM) spin configurations. First-principles techniques based on the pseudopotential density functional approach and the local spin density approximation are utilized. Our findings show that the experimentally observed shape of the Fermi surface is best described by the checkerboard AFM spin pattern. To explore the underlying pairing mechanism, we study the evolution of the non-magnetic to the AFM-ordered structure under constrained magnetization. We estimate the strength of electronic coupling to magnetic excitations involving an increase in local moment and, separately, a partial moment transfer from one Fe atom to another. We also show that the charge doping in the FeSe can lead to an increase in the density of states at the Fermi level.