Magnetic properties of iron pnictides from spin-spiral calculations

The wave-vector (q) and doping dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO, BaFe2As2, and SrFe2As2\ are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds, the calculated total energy, E(q), reaches its minimum at q corresponding to stripe anti-ferromagnetic order. In LaFeAsO, this minimum becomes flat already at low levels of electron-doping and shifts to an incommensurate q at delta=0.2, where delta is the number of additional electrons (delta>0) or holes (delta<0) per Fe. In BaFe2As2 and SrFe2As2, stripe order remains stable for hole doping down to delta=-0.3. Under electron doping, on the other hand, the E(q) minimum shifts to incommensurate q already at delta=0.1.Comment: 4 pages, 2 figures, International Conference on Magnetism, Karlsruhe, July 26 - 31, 200

Spin density wave anomaly at 140 K in the ternary iron arsenide BaFe2As2

The ternary iron arsenide BaFe2As2 with the tetragonal ThCr2Si2-type structure exhibits a spin density wave (SDW) anomaly at 140 K, very similar to LaFeAsO, the parent compound of the iron arsenide superconductors. BaFe2As2 is a poor Pauli-paramagnetic metal and undergoes a structural and magnetic phase transition at 140 K, accompanied by strong anomalies in the specific heat, electrical resistance and magnetic susceptibility. In the course of this transition, the space group symmetry changes from tetragonal (I4/mmm) to orthorhombic (Fmmm). 57Fe Moessbauer spectroscopy experiments show a single signal at room temperature and full hyperfine field splitting below the phase transition temperature (5.2 T at 77 K). Our results suggest that BaFe2As2 can serve as a new parent compound for oxygen-free iron arsenide superconductors.Comment: 4 pages, 6 figures, submitted to PR

Incommensurate spin density wave in Co-doped BaFe2As2

57Fe Mossbauer spectroscopy measurements are presented in the underdoped Ba(Fe{1-x}Cox)2As2 series for x=0.014 (T_c < 1.4K) and x=0.03 and 0.045 (T_c ~ 2 and 12K respectively). The spectral shapes in the so-called spin-density wave (SDW) phase are interpreted in terms of incommensurate modulation of the magnetic structure, and allow the shape of the modulation to be determined. In undoped BaFe2As2, the magnetic structure is commensurate, and we find that incommensurability is present at the lowest doping level (x=0.014). As Co doping increases, the low temperature modulation progressively loses its "squaredness" and tends to a sine-wave. The same trend occurs for a given doping level, as temperature increases. We find that a magnetic hyperfine component persists far above the SDW transition, its intensity being progressively tranferred to a paramagnetic component on heating.Comment: 7 pages, 8 figures, published in EP

Comparison of crystal structures and effects of Co substitution in a new member of Fe-1111 superconductor family AeFeAsF(Ae = Ca and Sr): a possible candidate for higher Tc superconductor

We refined crystal structures of newly found members of the Fe-1111 superconductor family, CaFe\_{1-x}Co\_{x}AsF and SrFe\_{1-x}Co\_{x}AsF (x = 0, 0.06, 0.12) by powder synchrotron X-ray diffraction analysis. The tetragonal to orthorhombic phase transitions were observed at ~120 K for unsubstituted CaFeAsF and at ~180 K for unsubstituted SrFeAsF, the transition temperatures agreeing with kinks observed in temperature-dependent resistivity curves. Although the transition temperature decreases, the structural phase transitions were observed below 100 K in both samples of x = 0.06, and finally they were suppressed in the doping level of x = 0.12. The refined structures reveal that distortions of the FeAs4 tetrahedron from the regular tetrahedron likely originate from mismatches in atomic radii among the constituent elements. In this system, the enlarged FeAs4 tetrahedron resulting from larger radius of Sr than that of Ca is flattened along a-b plane, whereas the smaller radius of Ca makes the tetrahedron closer to regular one, and their characteristic shapes are further enhanced by Co substitution. These results suggest that the CaFeAsF compound is a promising candidate for higher-Tc superconductor.Comment: 17 pages, 8 figures, 2 tables, Supplementary information is included at the end of the documen

Phonon spectra in CaFe2As2 and Ca0.6Na0.4Fe2As2: Measurement of the pressure and temperature dependence and comparison with ab-initio and shell model calculations

We report the pressure and temperature dependence of the phonon density-of-states in superconducting Ca0.6Na0.4Fe2As2 (Tc=21 K) and the parent compound CaFe2As2, using inelastic neutron scattering. We observe no significant change in the phonon spectrum for Ca0.6Na0.4Fe2As2 at 295 K up to pressures of 5 kbar. The phonon spectrum for CaFe2As2 shows softening of the low-energy modes by about 1 meV when decreasing the temperature from 300 K to 180 K. There is no appreciable change in the phonon density of states across the structural and anti-ferromagnetic phase transition at 172 K. These results, combined with our earlier temperature dependent phonon density of states measurements for Ca0.6Na0.4Fe2As2, indicate that the softening of low-energy phonon modes in these compounds may be due to the interaction of phonons with electron or short-range spin fluctuations in the normal state of the superconducting compound as well as in the parent compound. The phonon spectra are analyzed with ab-initio and empirical model calculations giving partial densities of states and dispersion relations.Comment: 14 pages, 6 figure

Static magnetic order of Sr4_{4}A2_{2}O6_{6}Fe2_{2}As2_{2} (A = Sc and V) revealed by local probes

Static magnetic order of quasi two-dimensional FeAs compounds Sr4A2O6-xFe2As2, with A = Sc and V, has been detected by 57Fe Moessbauer and muon spin relaxation ({\mu}SR) spectroscopies. The non-superconducting stoichiometric (x = 0) A = Sc system exhibits a static internal/hyperfine magnetic field both at the 57Fe and {\mu}+ sites, indicating antiferromagnetic order of Fe moments below TN = 35 K with ~ 0.1 Bohr magneton per Fe at T = 2 K. The superconducting and oxygen deficient (x = 0.4) A = V system exhibits a static internal field only at the {\mu}+ site below TN ~ 40 K, indicating static magnetic order of V moments co-existing with superconductivity without freezing of Fe moments. These results suggest that the 42622 FeAs systems belong to the same paradigm with the 1111 and 122 FeAs systems with respect to magnetic behavior of Fe moments.Comment: 4 pages 4 figures: for information, contact [email protected]

Paramagnetic Phase of a Heavy-Fermion Compound, CeFePO, Probed by 57Fe M\"{o}ssbauer Spectroscopy

57Fe M\"{o}ssbauer spectroscopy was applied to an iron-based layered compound CeFePO. At temperatures from 9.4 to 293 K, no magnetic splitting was observed in the M\"ossbauer spectra of CeFePO indicating a paramagnetic phase of the Fe magnetic sublattice. All the spectra were fitted with a small quadrupole splitting, and the Debye temperature of CeFePO was found to be \sim448 K. The isomer shift at room temperature, 0.32 mm/s, was almost equal to those of LnFeAsO (Ln = La, Ce, Sm). Comparing s-electron density using the isomer shifts and unit cell volumes, it was found that the Fe of CeFePO has a similar valence state to other layered iron-based quaternary oxypnictides except LaFePO

Tetragonal to Orthorhombic Transition of GdFeAsO Studied by Single-Crystal Synchrotron X-Ray Diffraction

A study of the tetragonal to orthorhombic phase transition of GdFeAsO is presented. Planes of the reciprocal space were reconstructed form single-crystal synchrotron X-ray diffraction data. By cooling below the structural transition temperature splitting of the Bragg reflections was observed corresponding to four different twin domain orientations. A model was developed to quantify the distortion of the lattice from the position of the splitted reflections relative to each other. Constrained 2D-Cauchy fits of several splitted reflections provided positions of the reflections. The influence of the structural distortion was detectable already above the structural transition temperature hinting at fluctuations in the tetragonal phase.Comment: 6 pages, 6 figure