A possible ground state and its electronic structure of a mother material (LaOFeAs) of new superconductors

Abstract

The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density functional theory. The present calculation predicts that the ground state of LaOFeAs is antiferromagnetic with a stripe type magnetic moment alignment leading to orthorhombic symmetry of the crystal. In this particular magnetic state, the density of states at the Fermi level is very small. On the other hand, LaOFeP has turned out to be paramagnetic and a good metal. Implications of the results regarding the experimental observations will also be presented.

This letter will be published in J. Phys. Soc. Jpn. {\bf 77} (2008) No.5

Cited by in corpus (36)

• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• To What Extent Iron-Pnictide New Superconductors Have Been Clarified: A Progress Report
• The challenge of unravelling magnetic properties in LaFeAsO
• Upper critical fields and thermally-activated transport of Nd(O_0.7F_0.3)FeAs single crystal
• Phase transitions in LaFeAsO: structural, magnetic, elastic, and transport properties, heat capacity and Mossbauer spectra
• Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Electronic Structure of Fe-Based Superconductors
• Spin Ordering in LaOFeAs and Its Suppression in Superconductor LaO0.89F0.11FeAs Probed by Mössbauer Spectroscopy
• Heteroepitaxial growth and optoelectronic properties of layered iron oxyarsenide, LaFeAsO
• Interplay between magnetic properties and Fermi surface nesting in iron pnictides
• On the Superconductivity of LaFe1-yCoyAsO1-xFx
• Nuclear magnetic relaxation and superfluid density in Fe-pnictide superconductors: An anisotropic \pm s-wave scenario
• Electronic Structure and Electron Correlation in LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x
• Electromagnetic properties and electronic structure of iron-based layered superconductor LaOFeP
• Impurity Effects in Sign Reversing Fully-Gapped Superconductors: Analysis of FeAs Superconductors
• Magnetic Excitations in the High Tc Iron Pnictides
• The Delicate Electronic and Magnetic Structure of the LaOFePn System (Pn = pnictogen)
• Impurity-induced in-gap state and Tc in sign-reversing s-wave superconductors: analysis of iron oxypnictide superconductors
• Electron Phonon Superconductivity in LaNiOP
• Electronic and lattice dynamical properties of the iron-based superconductors LiFeAs and NaFeAs
• Perturbation Theory of High-Tc Superconductivity in Iron Pnictides
• Valence band and core level photoemission spectros-copy of LaFeAsO${}_{1-x}$F${}_x$
• 75As NMR study of the ternary iron arsenide BaFe2As2
• 75As-NMR studies on La FeAsO1-xFx (x=0.14) under a pressure of 3GPa
• Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor
• Hall coefficient and Hc2 in underdoped LaFeAsO0.95F0.05
• Normal State Spin Dynamics of Five-band Model for Iron-pnictides
• Evidence for Coexistence of Superconductivity and Magnetism in Single Crystals of Co-doped SrFe${}_2$As${}_2$
• Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr
• Mechanism of phase transitions and the electronic density of states in (La,Sm)FeAsO${}_{1-x}$F${}_x$ from ab initio calculations
• Striped antiferromagnetism and electronic structures of SrFeAsF and their implications
• Distorted magnetic orders and electronic structures of tetragonal FeSe from first-principles
• Unscreening Effect on Fe-Pnictide Superconductor
• Effect of Fermi Surface Topology on Inter-Layer Magnetoresistance in Layered Multiband Systems: Application to LaFeAsO1-xFx
• Unconventional superconductivity originating from disconnected Fermi surfaces in the iron-based compound