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Register a new userAb initio lattice dynamics simulations and inelastic neutron scattering spectra for studying phonons in BaFe2As2: Effect of structural phase transition, structural relaxation and magnetic ordering
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We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer improved resolution over published data [Mittal et al., PRB 78 104514 (2008)], in particular at low frequencies. Effects of structural phase transition and full/partial structural relaxation, with and without magnetic ordering, on the calculated vibrational density of states are reported. Phonons are best reproduced using either the relaxed magnetic structures or the experimental cell. Several phonon branches are affected by the subtle structural changes associated with the transition from the tetragonal to the orthorhombic phase. Effects of phonon induced distortions on the electronic and spin structure have been investigated. It is found that for some vibrational modes, there is a significant change of the electronic distribution and spin populations around the Fermi level. A peak at 20 meV in the experimental data falls into the pseudo-gap region of the calculation. This was also the case reported in our recent work combined with an empirical parametric calculation [Mittal et al., PRB 78 104514 (2008)]. The combined evidence for the coupling of electronic and spin degrees of freedom with phonons is relevant to the current interest in superconductivity in BaFe2As2 and related systems.
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We report here first extensive measurements of the temperature dependence of phonon density of states of BaFe2As2, the parent compound of the newly discovered FeAs-based superconductors, using inelastic neutron scattering. The experiments were carried out on the thermal time-of-flight neutron spectrometer IN4 at the ILL on a polycrystalline sample. There is no appreciable change in the spectra between T = 10 K and 200 K, although the sample undergoes a magnetic as well as a tetragonal-to-orthorhombic structural phase transition at 140 K. This indicates a rather harmonic phonon system. Shell model lattice dynamical calculations based on interatomic potentials are carried out to characterize the phonon data. The calculations predict a shift of the Ba-phonons to higher energies at 4 GPa. The average energy of the phonons of the Ba-sublattice is also predicted to increase on partial substitution of Ba by K to Ba0.6K0.4. The calculations show good agreement with the experimental phonon spectra, and also with the specific heat data from the literature.
We report measurements of the temperature dependence of phonon densities of states in K0.8Fe1.6Se2 using inelastic neutron scattering technique. While cooling down to 150 K, a phonon peak splitting around 25 meV is observed and a new peak appears at 31 meV. The measurements support the recent Raman and infra-red measurements indicating a lowering of symmetry of K0.8Fe1.6Se2 upon cooling below 250 K. Ab-initio phonon calculations have been carried out for K0.8Fe1.6Se2 and KFe2Se2. The comparison of the phonon spectra as obtained from the magnetic as well as non magnetic calculations show pronounced differences. We show that in the two calculations the energy range of the vibrational contribution from both Fe and Se are quite different. We conclude that Fe magnetism is correlated to the phonon dynamics and it plays an important role in stabilizing the structure of K0.8Fe1.6Se2 as well as that of KFe2Se2. The calculations highlight the presence of low energy librational modes in K0.8Fe1.6Se2 as compared to KFe2Se2.
We present a systematic investigation of the antiferromagnetic ordering and structural distortion for the series of Ba(Fe{1-x}Ru{x})2As2 compounds (0 <= x <= 0.246). Neutron and x-ray diffraction measurements demonstrate that, unlike for the electron-doped compounds, the structural and magnetic transitions remain coincident in temperature. Both the magnetic and structural transitions are gradually suppressed with increased Ru concentration and coexist with superconductivity. For samples that are superconducting, we find strong competition between superconductivity, the antiferromagnetic ordering, and the structural distortion.
We have observed a softening of phonons and a structural phase transition in a superconducting Ba0.59K0.41BiO3 (Tc = 31 K) single crystal using elastic and inelastic neutron scattering measurements. The soft phonon occurs for the [111] transverse acoustic mode at the zone boundary. The phonon energies in this vicinity are found to continuously decrease with decreasing temperature from above room temperature to 200 K, where a structural phase transition from cubic to tetragonal symmetry occurs. The overall results are consistent with previous data that reported phonon softening and a (0.5, 0.5, 0.5) type superstructure in several Ba1-xKxBiO3 systems. However, we also find weak (0.5, 0.5, 0) type superstructure peaks that reveal an additional component to the modulation. No significant change related to the superconductivity was observed for the soft phonon energies or linewidths.
Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low enough temperature in these compounds is a necessary condition for superconductivity, but not a sufficient one. Whereas the structural/antiferromagnetic transitions are suppressed by the number of TM dopant ions (or changes in the c-axis) the superconducting dome exists over a limited range of values of the number of electrons added by doping (or values of the {a/c} ratio). By choosing which combination of dopants are used we can change the relative positions of the upper phase lines and the superconducting dome, even to the extreme limit of suppressing the upper structural and magnetic phase transitions without the stabilization of low temperature superconducting dome.
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