The phase diagrams of iron-based superconductors: theory and experiments

Phase diagrams play a primary role in the understanding of materials properties. For iron-based superconductors (Fe-SC), the correct definition of their phase diagrams is crucial because of the close interplay between their crystallo-chemical and magnetic properties, on one side, and the possible coexistence of magnetism and superconductivity, on the other. The two most difficult issues for understanding the Fe-SC phase diagrams are: 1) the origin of the structural transformation taking place during cooling and its relationship with magnetism; 2) the correct description of the region where a crossover between the magnetic and superconducting electronic ground states takes place. Hence a proper and accurate definition of the structural, magnetic and electronic phase boundaries provides an extremely powerful tool for material scientists. For this reason, an exact definition of the thermodynamic phase fields characterizing the different structural and physical properties involved is needed, although it is not easy to obtain in many cases. Moreover, physical properties can often be strongly dependent on the occurrence of micro-structural and other local-scale features (lattice micro-strain, chemical fluctuations, domain walls, grain boundaries, defects), which, as a rule, are not described in a structural phase diagram. In this review, we critically summarize the results for the most studied 11-, 122- and 1111-type compound systems, providing a correlation between experimental evidence and theory

Maximally-localized Wannier Functions in Antiferromagnetic MnO within the FLAPW Formalism

We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave method within both the LSD and the LSD+U schemes. The thirteen uppermost occupied spin-up bands correspond in a pure ionic scheme to the five Mn 3d orbitals at the Mn_1 (spin-up) site, and the four O 2s/2p orbitals at each of the O_1 and O_2 sites. Maximal localization identifies uniquely four Wannier functions for each O, which are trigonally-distorted sp^3-like orbitals. They display a weak covalent bonding between O 2s/2p states and minority-spin d states of Mn_2, which is absent in a fully ionic picture. This bonding is the fingerprint of the interaction responsible for the AFM ordering, and its strength depends on the one-electron scheme being used. The five Mn Wannier functions are centered on the Mn_1 site, and are atomic orbitals modified by the crystal field. They are not uniquely defined by the criterion of maximal localization and we choose them as the linear combinations which diagonalize the r^2 operator, so that they display the D_3d symmetry of the Mn_1 site.Comment: 11 pages, 6 PostScript figures. Uses Revtex4. Hi-res figures available from the author

Direct evaluation of the isotope effect within the framework of density functional theory for superconductors

Within recent developments of density functional theory, its numerical implementation and of the superconducting density functional theory is nowadays possible to predict the superconducting critical temperature, Tc, with sufficient accuracy to anticipate the experimental verification. In this paper we present an analytical derivation of the isotope coefficient within the superconducting density functional theory. We calculate the partial derivative of Tc with respect to atomic masses. We verified the final expression by means of numerical calculations of isotope coefficient in monatomic superconductors (Pb) as well as polyatomic superconductors (CaC6). The results confirm the validity of the analytical derivation with respect to the finite difference methods, with considerable improvement in terms of computational time and calculation accuracy. Once the critical temperature is calculated (at the reference mass(es)), various isotope exponents can be simply obtained in the same run. In addition, we provide the expression of interesting quantities like partial derivatives of the deformation potential, phonon frequencies and eigenvectors with respect to atomic masses, which can be useful for other derivations and applications

Role of Dirac cones in magnetotransport properties of REFeAsO (RE=rare earth) oxypnictides

In this work we study the effect of the rare earth element in iron oxypnictides of composition REFeAsO (RE=rare earth). On one hand we carry out Density Functional Theory calculations of the band structure, which evidence the multiband character of these compounds and the presence of Dirac cones along the Y-{\Gamma} and Z-R directions of the reciprocal space. On the other hand, we explore transport behavior by means of resistivity, Hall resistance and magnetoresistance measurements, which confirm the dominant role of Dirac cones. By combining our theoretical and experimental approaches, we extract information on effective masses, scattering rates and Fermi velocities for different rare earth elements.Comment: 13 pages, 5 figures accepted for publication on European Journal of Physics

Electronic, dynamical and superconducting properties of CaBeSi

We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this makes possible a direct comparison of the electronic and vibrational properties and the electron-phonon interaction of the two materials. Despite the many similarities with MgB2 (e.g. sigma bands at the Fermi level and a larger Fermi surface nesting), according to our calculations CaBeSi has a very low critical temperature (Tc ~ 0.4 K, consistent with the experiment). CaBeSi exhibits a complex gap structure, with three gaps at Fermi level: besides the two sigma and pi gaps, present also in MgB2, the appearance of a third gap is related to the anisotropy of the Coulomb repulsion, acting in different way on the bonding and antibonding electronic pi states.Comment: 6 pages, 5 figure