A density functional theory study of FeAs comparing LDA+U, GGA+U and hybrid functionals

Abstract

We use density functional theory within the local density approximation (LDA), LDA+U, generalized gradient approximation (GGA), GGA+U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the MnP structure, is of current interest for potential spintronic applications as well as being the parent compound for the newly-identified pnictide superconductors. We compare the calculated structural, magnetic and electronic properties obtained using the different functionals to each other and to experiment, and investigate the origin of a recently-reported magnetic spiral. Our results indicate the appropriateness or otherwise of the various functionals for describing FeAs and the related Fe-pnictide superconductors.

6 pages, 4 figures

References in corpus (16)

• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Structural and magnetic phase diagram of CeFeAsO1-xFx and its relationship to high-temperature superconductivity
• To What Extent Iron-Pnictide New Superconductors Have Been Clarified: A Progress Report
• Competing Orders and Spin-Density-Wave Instability in La(O${}_{1-x}$F${}_x$)FeAs
• Effect of Structural Parameters on Superconductivity in Fluorine-Free LnFeAsO1-y (Ln=La,Nd)
• The challenge of unravelling magnetic properties in LaFeAsO
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
• Theory of magnetic excitations in iron-based layered superconductors
• The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
• Proximity of antiferromagnetism and superconductivity in LaO${}_{1-x}$F${}_x$FeAs: effective Hamiltonian from ab initio studies
• Neutron scattering as a probe of the Fe-pnicitide superconducting gap
• Electronic Structure of Fe-Based Superconductors
• Non-collinear spin-density wave antiferromagnetism in FeAs
• On the electronic structure of electron doped LaOFeAs as seen by X-ray absorption spectroscopy
• Magnetic anisotropy and lattice dynamics in FeAs studied by Mössbauer spectroscopy
• Mechanism of phase transitions and the electronic density of states in (La,Sm)FeAsO${}_{1-x}$F${}_x$ from ab initio calculations

Cited by in corpus (2)

• Prediction of topological phases in metastable ferromagnetic MPX${}_3$ monolayers
• Quantum Oscillations in the Anomalous Spin Density Wave State of FeAs