Effects of Pressure on the Electronic and Structural Properties of LaOFeAs

Abstract

We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like aligned Fe spins, the electronic density of states at the Fermi level (N (EF)) slightly descends first with increasing applied pressure, then bounces up with further increasing pressure (or decreasing volume), and reaches its maximum at ~ 29.2 GPa with the volume ~ 80% of the ambient pressure value (V0). At this volume (V = 0.8V0), the LaOFeAs crystal undergoes a structural phase transition from the orthorhombic structure to the tetragonal one, which is accompanied by the disappearance of the long-ranged AFM order.

20 pages, 5 figures

References in corpus (29)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Superconductivity at 43 K in Samarium-arsenide Oxides $SmFeAs{O}_{1-x}{F}_x$
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• The superconductivity at 18 K in LiFeAs system
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• Superconductivity up to 37 K in (A1-xSrx)Fe2As2 with A=K and Cs
• Superconductivity at 27 K in tetragonal FeSe under high pressure
• Superconductivity and Phase Diagram in the Iron-based Arsenic-oxides ReFeAsO1-delta (Re = rare earth metal) without F-Doping
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
• Superconductivity up to 29 K in SrFe2As2 and BaFe2As2 at high pressures
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
• The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
• Doping-dependent Phase Diagram of LaO{\it M}As ({\it M}=V--Cu) and Electron-type Superconductivity near Ferromagnetic Instability
• The Fermi surface of Ba(1-x)K(x)Fe2As2 and its evolution with doping
• Different resistivity response to spin density wave and superconductivity at 20 K in $C{a}_{1-x}N{a}_{x}F{e}_{2}A{s}_2$
• Superconductivity under high pressure in LaFeAsO
• Pressure-induced superconductivity in single crystal CaFe2As2
• Neutron Studies of the Iron-based Family of High TC Magnetic Superconductors
• High Pressure Studies on Fe-Pnictide Superconductors
• SrFeAsF as a parent compound for iron pnictide superconductors
• Cobalt-substitution-induced Superconductivity in a New Compound with ZrCuSiAs-type Structure, SrFeAsF
• Correlated pressure effects on structure and superconductivity in LaFeAsO0.9F0.1
• The Delicate Electronic and Magnetic Structure of the LaOFePn System (Pn = pnictogen)
• Pressure Effect on the superconducting properties of LaO_{1-x}F_{x}FeAs(x=0.11) superconductor
• Proximity of LaOFeAs to a magnetic instability
• First-principles investigation of effect of pressure on BaFe${}_2$As${}_2$

Cited by in corpus (4)

• Effect of external pressure on the magnetic properties of LnFeAsO (Ln = La, Ce, Pr, Sm)
• Magnetism driven by strong electronic correlation in the heavily carrier-doped iron oxypnictide LaFeAsO${}_{0.49}$H${}_{0.51}$
• Correlation effects in Ni 3d states of LaNiPO
• An investigation of the interrelationship between pressure and correlation in LaFeAsO under pressure