Comparative study of FeCr2S4 and FeSc2S4: Spinels with orbitally active A site

Using first-principles density functional calculations, we perform a comparative study of two Fe based spinel compounds, FeCr2S4 and FeSc2S4. Though both systems contain an orbitally active A site with an Fe2+ ion, their properties are rather dissimilar. Our study unravels the microscopic origin of their behavior driven by the differences in hybridization of Fe d states with Cr/Sc d states and S p states in the two cases. This leads to important differences in the nature of the magnetic exchanges as well as the nearest versus next nearest neighbor exchange parameter ratios, resulting into significant frustration effects in FeSc2S4 which are absent in FeCr2S4.Comment: 5 pages, 4 figures Phys Rev B (rapid commun) to appear (2010

Supercell studies of the Fermi surface changes in the electron-doped superconductor LaFeAsO1−x_{1-x}Fx_x

We study the changes in the Fermi surface with electron doping in the LaFeAsO$_{1-x}$F$_x$ superconductors with density-functional supercell calculations using the linearized augmented planewave (LAPW) method. The supercell calculations with explicit F substitution are compared with those obtained from the virtual crystal approximation (VCA) and from a simple rigid band shift. We find significant differences between the supercell results and those obtained from the rigid-band shift with electron doping, although quite remarkably the supercell results are in good agreement with the virtual crystal approximation (VCA) where the nuclear charges of the O atoms are slightly increased to mimic the addition of the extra electrons. With electron doping, the two cylindrical hole pockets along $\Gamma-Z$ shrink in size, and the third hole pocket around $Z$ disappears for an electron doping concentration in excess of about 7-8%, while the two elliptical electron cylinders along $M-A$ expand in size. The spin-orbit coupling does not affect the Fermi surface much except to somewhat reduce the size of the third hole pocket in the undoped case. We find that with the addition of the electrons the antiferromagnetic state becomes energetically less stable as compared to the nonmagnetic state, indicating that the electron doping may provide an extra degree of stability to the formation of the superconducting ground state.Comment: 7 pages, 8 figure

Accounting for spin fluctuations beyond LSDA in the density functional theory

We present a method to correct the magnetic properties of itinerant systems in local spin density approximation (LSDA) and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system, Ni$_{3}$Al. We obtain a scaling of the critical fluctuations as a function of pressure equivalent to the one obtained within Moryia's theory. Moreover we show that in this material the role of the bandstructure is crucial in driving the transition. Finally we calculate the magnetic moment as a function of pressure, and find that it gives a scaling of the Curie temperature that is in good agreement with the experiment. The method can be easily extended to the antiferromagnetic case and applied, for instance, to the Fe-pnictides in order to correct the LSDA magnetic moment.Comment: 7 pages, 4 figure

Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO

We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of Density-Functional Theory with the Dynamical Mean-Field theory, allowing for the calculation of total energies. We find that the inclusion of correlation effects gives a good agreement of the Arsenic z position with experimental data even in the paramagnetic (high-temperature) phase. Going to low temperatures, we study the formation of the ordered moment in the striped spin-density-wave phase, yielding an ordered moment of about 0.60, again in good agreement with experiments. This shows that the inclusion of correlation effects improves both structural and magnetic properties of LaFeAsO at the same time.Comment: 7 pages, 5 figures, published versio

Electronic states and pairing symmetry in the two-dimensional 16 band d-p model for iron-based superconductor

The electronic states of the FeAs plane in iron-based superconductors are investigated on the basis of the two-dimensional 16-band d-p model, where the tight-binding parameters are determined so as to fit the band structure obtained by the density functional calculation for LaFeAsO. The model includes the Coulomb interaction on a Fe site: the intra- and inter-orbital direct terms U and U', the exchange coupling J and the pair-transfer J'. Within the random phase approximation (RPA), we discuss the pairing symmetry of possible superconducting states including s-wave and d-wave pairing on the U'-J plane.Comment: 2 pages, 4 figures; Proceedings of the Int. Symposium on Fe-Oxipnictide Superconductors (Tokyo, 28-29th June 2008

Laser-induced spin protection and switching in a specially designed magnetic dot: A theoretical investigation

Most laser-induced femtosecond magnetism investigations are done in magnetic thin films. Nanostructured magnetic dots, with their reduced dimensionality, present new opportunities for spin manipulation. Here we predict that if a magnetic dot has a dipole-forbidden transition between the lowest occupied molecular orbital (LUMO) and the highest unoccupied molecular orbital (HOMO), but a dipole-allowed transition between LUMO+1 and HOMO, electromagnetically inducedtransparency can be used to prevent ultrafast laser-induced spin momentum reduction, or spin protection. This is realized through a strong dump pulse to funnel the population into LUMO+1. If the time delay between the pump and dump pulses is longer than 60 fs, a population inversion starts and spin switching is achieved. Thesepredictions are detectable experimentally.Comment: 6 pages, three figur

Theoretical evidence for strong correlations and incoherent metallic state in FeSe

The role of electronic Coulomb correlations in iron-based superconductors is an important open question. We provide theoretical evidence for strong correlation effects in the FeSe compound, based on dynamical mean field calculations. A lower Hubbard band is found in the spectral properties. Moreover, together with significant orbital-dependent mass enhancements, we find that the normal state is a bad metal over an extended temperature range, implying a non-Fermi liquid. Predictions for angle-resolved photoemission spectroscopy are made.Comment: 5 pages, 5 figures, published versio

Are the renormalized band widths in TTF-TCNQ of structural or electronic origin? - An angular dependent NEXAFS study

We have performed angle-dependent near-edge x-ray absorption fine structure measurements in the Auger electron yield mode on the correlated quasi-one-dimensional organic conductor TTF-TCNQ in order to determine the orientation of the molecules in the topmost surface layer. We find that the tilt angles of the molecules with respect to the one-dimensional axis are essentially the same as in the bulk. Thus we can rule out surface relaxation as the origin of the renormalized band widths which were inferred from the analysis of photoemission data within the one-dimensional Hubbard model. Thereby recent theoretical results are corroborated which invoke long-range Coulomb repulsion as alternative explanation to understand the spectral dispersions of TTF-TCNQ quantitatively within an extended Hubbard model.Comment: 6 pages, 5 figure

Magnetism and superconductivity at LAO/STO-interfaces: the role of Ti 3d interface electrons

Ferromagnetism and superconductivity are in most cases adverse. However, recent experiments reveal that they coexist at interfaces of LaAlO3 and SrTiO3. We analyze the magnetic state within density functional theory and provide evidence that magnetism is not an intrinsic property of the two-dimensional electron liquid at the interface. We demonstrate that the robust ferromagnetic state is induced by the oxygen vacancies in SrTiO3- or in the LaAlO3-layer. This allows for the notion that areas with increased density of oxygen vacancies produce ferromagnetic puddles and account for the previous observation of a superparamagnetic behavior in the superconducting state.Comment: 5 pages, 4 figures, to appear in Physical Review B (Rapid Communications

Fermi Surface and Anisotropic Spin-Orbit Coupling of Sb(111) studied by Angle-Resolved Photoemission Spectroscopy

High-resolution angle-resolved photoemission spectroscopy has been performed on Sb(111) to elucidate the origin of anomalous electronic properties in group-V semimetal surfaces. The surface was found to be metallic despite the semimetallic character of bulk. We clearly observed two surface-derived Fermi surfaces which are likely spin split, demonstrating that the spin-orbit interaction plays a dominant role in characterising the surface electronic states of group-V semimetals. Universality/disimilarity of the electronic structure in Bi and Sb is discussed in relation to the granular superconductivity, electron-phonon coupling, and surface charge/spin density wave.Comment: 4 pages, 3 figures. to be published in Phys. Rev. Let