title: Theoretical and experimental investigation of magnetotransport in iron chalcogenides.
abstract: We explore the electronic, transport and thermoelectric properties of Fe1+ySexTe1-xcompounds to clarify the mechanisms of superconductivity in Fe-based compounds. We carry out first-principles density functional theory (DFT) calculations of structural, electronic, magnetic and transport properties and measure resistivity, Hall resistance and Seebeck effect curves. All the transport properties exhibit signatures of the structural/magnetic transitions, such as discontinuities and sign changes of the Seebeck coefficient and of the Hall resistance. These features are reproduced by calculations provided that antiferromagnetic correlations are taken into account and experimental values of lattice constants are considered in DFT calculations. On the other hand, the temperature dependences of the transport properties can not be fully reproduced, and to improve the agreement between experiment and DFT calculations it is necessary to go beyond the constant relaxation time approximation and take into account correlation effects.
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy.
authors.forename: Federico
authors.initials: F
authors.lastname: Caglieris
authors.affiliation: CNR-SPIN and Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio 1, 67100 L'Aquila, Italy.
authors.forename: Fabio
authors.initials: F
authors.lastname: Ricci
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy.
authors.forename: Gianrico
authors.initials: G
authors.lastname: Lamura
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy.
authors.forename: Albert
authors.initials: A
authors.lastname: Martinelli
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy; Chemistry and Industrial Chemistry Department, University of Genova, via Dodecaneso 31,I-16146 Genova, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Palenzona
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy.
authors.forename: Ilaria
authors.initials: I
authors.lastname: Pallecchi
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy; Chemistry and Industrial Chemistry Department, University of Genova, via Dodecaneso 31,I-16146 Genova, Italy.
authors.forename: Alberto
authors.initials: A
authors.lastname: Sala
authors.affiliation: CNR-SPIN and Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio 1, 67100 L'Aquila, Italy.
authors.forename: Gianni
authors.initials: G
authors.lastname: Profeta
authors.affiliation: CNR-SPIN-Genova corso Perrone 24, 16152, Genova, Italy; Physics Department, University of Genova, via Dodecaneso 33, 16146 Genova, Italy.
authors.forename: Marina
authors.initials: M
authors.lastname: Putti
keywords: Fe based superconductors; Fe1+ySexTe1−x; first-principles density functional theory calculations; magnetotransport properties; thermoelectric properties