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Register a new userElectronic correlations in FeGa$_3$ and the effect of hole doping on its magnetic properties
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We investigate signatures of electronic correlations in the narrow-gap semiconductor FeGa$_3$ by means of electrical resistivity and thermodynamic measurements performed on single crystals of FeGa$_3$, Fe$_{1-x}$Mn$_x$Ga$_3$ and FeGa$_{3-y}$Zn$_y$, complemented by a study of the 4$d$ analog material RuGa$_3$. We find that the inclusion of sizable amounts of Mn and Zn dopants into FeGa$_3$ does not induce an insulator-to-metal transition. Our study indicates that both substitution of Zn onto the Ga site and replacement of Fe by Mn introduces states into the semiconducting gap that remain localized even at highest doping levels. Most importantly, using neutron powder diffraction measurements, we establish that FeGa$_3$ orders magnetically above room temperature in a complex structure, which is almost unaffected by the doping with Mn and Zn. Using realistic many-body calculations within the framework of dynamical mean field theory (DMFT), we argue that while the iron atoms in FeGa$_3$ are dominantly in an $S=1$ state, there are strong charge and spin fluctuations on short time scales, which are independent of temperature. Further, the low magnitude of local contributions to the spin susceptibility advocates an itinerant mechanism for the spin response in FeGa$_3$. Our joint experimental and theoretical investigations classify FeGa$_3$ as a correlated band insulator with only small dynamical correlation effects, in which non--local exchange interactions are responsible for the spin gap of 0.4 eV and the antiferromagnetic order. We show that hole doping of FeGa$_3$ leads, within DMFT, to a notable strengthening of many--body renormalizations.
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Insulating FeGa$_3$ poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The insulating gap can be described comparably well in either the weakly correlated limit or the strongly correlated limit within density functional theory viewpoints, where the latter corresponds to singlet formation on the Fe$_2$ dimers. Though most of the calculated occupied Wannier functions are an admixture of Fe $3d$ and Ga $4s$ or $4p$ states, there is a single bonding-type Wannier function per spin centered on each Fe$_2$ dimer. Density functional theory methods have been applied to follow the evolution of the magnetic properties and electronic spectrum with doping, where unusual behavior is observed experimentally. Both electron and hole doping are considered, by Ge and Zn on the Ga site, and by Co and Mn on the Fe site, the latter introducing direct disturbance of the Fe$_2$ dimer. Results from weakly and strongly correlated pictures are compared. Regardless of the method, magnetism including itinerant phases appears readily with doping. The correlated picture suggests that in the low doping limit Mn (for Fe) produces an in-gap hole state, while Co (for Fe) introduces a localized electronic gap state.
The organic salt $alpha$-(BEDT-TTF)$_2$I$_3$ is considered a model system for metal-insulator transition due to electronic charge ordering at $T_{rm CO}=135$~K. The optical properties obtained from polarized reflection measurements above and below $T_{rm CO}$ can be well described by calculations based on first-principle density-functional theory (DFT). We discuss the effect of electronic correlations on the metal-insulator transition.
The crystal structure and magnetic correlations in triangular antiferromagnet FeGa$_2$S$_4$ are studied by x-ray diffraction, magnetic susceptibility, neutron diffraction and neutron inelastic scattering. We report significant mixing at the cation sites and disentangle magnetic properties dominated by major and minor magnetic sites. The magnetic short-range correlations at 0.77 AA$^{-1}$ correspond to the major sites and being static at base temperature they evolve into dynamic correlations around 30 - 50 K. The minor sites contribute to the magnetic peak at 0.6 AA$^{-1}$, which vanishes at 5.5 K. Our analytical studies of triangular lattice models with bilinear and biquadratic terms provide the ratios between exchanges for the proposed ordering vectors. The modelling of the inelastic neutron spectrum within linear spin wave theory results in the set of exchange couplings $J_1=1.7$,meV, $J_2=0.9$,meV, $J_3=0.8$,meV for the bilinear Heisenberg Hamiltonian. However, not all features of the excitation spectrum are explained with this model.
We have carried out extensive comparative studies of the structural and transport properties of CaRuO$_3$ thin films grown under various oxygen pressure. We find that the preferred orientation and surface roughness of the films are strongly affected by the oxygen partial pressure during growth. This in turn affects the electrical and magnetic properties of the films. Films grown under high oxygen pressure have the least surface roughness and show transport characteristics of a good metal down to the lowest temperature measured. On the other hand, films grown under low oxygen pressures have high degree of surface roughness and show signatures of ferromagnetism. We could verify that the low frequency resistance fluctuations (noise) in these films arise due to thermally activated fluctuations of local defects and that the defect density matches with the level of disorder seen in the films through structural characterizations.
Cerium-doped manganite thin films were grown epitaxially by pulsed laser deposition at $720 ^circ$C and oxygen pressure $p_{O_2}=1-25 $Pa and were subjected to different annealing steps. According to x-ray diffraction (XRD) data, the formation of CeO$_2$ as a secondary phase could be avoided for $p_{O_2}ge 8 $Pa. However, transmission electron microscopy shows the presence of CeO$_2$ nanoclusters, even in those films which appear to be single phase in XRD. With O$_2$ annealing, the metal-to-insulator transition temperature increases, while the saturation magnetization decreases and stays well below the theoretical value for electron-doped La$_{0.7}$Ce$_{0.3}$MnO$_3$ with mixed Mn$^{3+}$/Mn$^{2+}$ valences. The same trend is observed with decreasing film thickness from 100 to 20 nm, indicating a higher oxygen content for thinner films. Hall measurements on a film which shows a metal-to-insulator transition clearly reveal holes as dominating charge carriers. Combining data from x-ray photoemission spectroscopy, for determination of the oxygen content, and x-ray absorption spectroscopy (XAS), for determination of the hole concentration and cation valences, we find that with increasing oxygen content the hole concentration increases and Mn valences are shifted from 2+ to 4+. The dominating Mn valences in the films are Mn$^{3+}$ and Mn$^{4+}$, and only a small amount of Mn$^{2+}$ ions can be observed by XAS. Mn$^{2+}$ and Ce$^{4+}$ XAS signals obtained in surface-sensitive total electron yield mode are strongly reduced in the bulk-sensitive fluorescence mode, which indicates hole-doping in the bulk for those films which do show a metal-to-insulator transition.
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