Theoretical and experimental investigation of magnetotransport in iron chalcogenides.
Sci Technol Adv Mater
; 13(5): 054402, 2012 Oct.
Article
em En
| MEDLINE
| ID: mdl-27877520
ABSTRACT
We explore the electronic, transport and thermoelectric properties of Fe1+y Se x Te1-x compounds 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.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Sci Technol Adv Mater
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
Itália