Heavy fermions and Hund's metals in iron-based superconductors

Abstract : Materials where the electrons responsible for the low-energy properties experience strong correlations are today very investigated in search of emerging new phases with surprising and/or useful properties. Iron-based superconductors (IBSC) are now considered in this class of compounds. Using the many-body techniques necessary for the theoretical treatment of these correlations (slave-spin mean field theory - SSMFT- and dynamical mean field theory - DMFT- in conjunction with density functional theory, DFT), in this thesis I address several properties of IBSC.First I analyze the very hole-doped compounds in the IBSC family, that show experimentally some behaviors typical of the so-called “heavy fermions”, compounds typically of rare earth or actinides, where extremely correlated electrons coexist with others less correlated. In particular I focus on the specific heat and the thermoelectric power and show how these properties can be understood in the recently developed paradigm of “Hund’s metals”. Indeed the intra-atomic exchange (the “Hund’s coupling”) is responsible for these materials of transition metal elements showing heavy-fermionic physics. I show also that typical heavy-fermionic features of the excitation spectrum, known as Van Hove singularities are well captured by our modelization within DFT+SSMFT. I then use DMFT in a model in order to study the direct impact of the Van Hove singularities on the strength of correlations.In a second part I show how FeSe, the presently most studied IBSC, is also in a Hund’s metal phase, but it is brought to the frontier of this phase by pressure. This frontier is connected to an enhancement of the electronic compressibility which correlates positively then with the enhancement of superconductivity found in experiments. I perform an analogous study on the record holder for the highest critical superconducting temperature, the monolayer FeSe where I also find an enhanced compressibility. This supports the recent proposal that the frontier of a Hund's metal favors high-temperature superconductivity.Finally I study the nature of magnetism in another family of IBSC, the iron-germanides. I explore different possible magnetic orders with DFT simulations and study their competition (which can in principle favor superconductivity) in several compounds where different chemical substitutions are applied to the parent compound YFe2Ge2. I also study the effect of chemical pressure on this compound.
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Pablo Villar Arribi. Heavy fermions and Hund's metals in iron-based superconductors. Materials Science [cond-mat.mtrl-sci]. Université Grenoble Alpes, 2018. English. ⟨NNT : 2018GREAY070⟩. ⟨tel-02151075⟩

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