713 research outputs found
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
- …