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Register a new userThe role of vacancies, impurities and crystal structure in the magnetic properties of TiO2
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We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order. The calculations were performed for varying impurity and vacancy concentrations in both TiO2 structures. For Co impurities the local magnetic moment remained almost independent of the concentration and distribution while for Cu this is not the case, there is magnetism for low concentrations that disappears for the higher ones. Impurity-impurity interactions in both structures favor linear ordering of them. Magnetism in un-doped samples appears for certain vacancy concentrations and structural strain.
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Fine powders of micron- and submicron-sized particles of undoped Cu2O semiconductor, with three different sizes and morphologies have been synthesized by different chemical processes. These samples include nanospheres 200 nm in diameter, octahedra of size 1 micron, and polyhedra of size 800 nm. They exhibit a wide spectrum of magnetic properties. At low temperature, T = 5 K, the octahedron sample is diamagnetic. The nanosphere is paramagnetic. The other two polyhedron samples synthesized in different runs by the same process are found to show different magnetic properties. One of them exhibits weak ferromagnetism with T_C = 455 K and saturation magnetization, M_S = 0.19 emu/g at T = 5 K, while the other is paramagnetic. The total magnetic moment estimated from the detected impurity concentration of Fe, Co, and Ni, is too small to account for the observed magnetism by one to two orders of magnitude. Calculations by the density functional theory (DFT) reveal that cation vacancies in the Cu2O lattice are one of the possible causes of induced magnetic moments. The results further predict that the defect-induced magnetic moments favour a ferromagnetically coupled ground state if the local concentration of cation vacancies, n_C, exceeds 12.5%. This offers a possible scenario to explain the observed magnetic properties. The limitations of the investigations in the present work, in particular in the theoretical calculations, are discussed and possible areas for further study are suggested.
We perform a theoretical study of the magnetism induced in transition metal dioxides ZrO2 and TiO2 by substitution of the cation by a vacancy or an impurity from the groups 1A or 2A of the periodic table, where the impurity is either K or Ca. In the present study both supercell and embedded cluster methods are used. It is demonstrated that the vacancy and the K-impurity leads to a robust induced magnetic moment on the surrounding O-atoms for both the cubic ZrO2 and rutile TiO2 host crystals. On the other hand it is shown that Ca-impurity leads to a non magnetic state. The native O-vacancy does not induce a magnetic moment in the host dioxide crystal.
The influence of dilute impurities on the structure of a fluid solvent is investigated theoretically. General arguments, which do not rely on particular models, are used to derive an extension of the Ornstein-Zernike form for the solvent structure factor at small scattering vectors. It is shown that dilute impurities can influence the solvent structure only if they are composed of ions with significantly different sizes. Non-ionic impurities or ions of similar size are shown to not alter the solvent structure qualitatively. This picture is compatible with available experimental data. The derived form of the solvent structure factor is expected to be useful to infer information on the impurity-solvent interactions form measured scattering intensities.
The effect of electronic interactions in graphene with vacancies or resonant scatterers is investigated. We apply dynamical mean-field theory in combination with quantum Monte Carlo simulations, which allow us to treat non-perturbatively quantum fluctuations beyond Hartree-Fock approximations. The interactions narrow the width of the resonance and induce a Curie magnetic susceptibility, signaling the formation of local moments. The absence of saturation of the susceptibility at low temperatures suggests that the coupling between the local moment and the conduction electrons is ferromagnetic.
We report the structural and magnetic characterizations of Ba3TeCo3P2O14, Pb3TeCo3P2O14, and Pb3TeCo3V2O14, compounds that are based on the mineral Dugganite, which is isostructural to Langasites. The magnetic part of the structure consists of layers of Co2+ triangles. Nuclear and magnetic structures were determined through a co-refinement of synchrotron and neutron powder diffraction data. In contrast to the undistorted P321 Langasite structure of Ba3TeCo3P2O14, a complex structural distortion yielding a large supercell is found for both Pb3TeCo3P2O14 and Pb3TeCo3V2O14. Comparison of the three compounds studied along with the zinc analog Pb3TeZn3P2O14, also characterized here, suggests that the distortion is driven by Pb2+ lone pairs; as such, the Pb compounds crystallize in a pyroelectric space group, P2. Magnetic susceptibility, magnetization, and heat capacity measurements were performed to characterize the magnetic behavior. All three compounds become antiferromagnetic with Neel temperatures TN ~ 21 K (Ba3TeCo3P2O14), ~ 13 K (Pb3TeCo3P2O14), and ~ 8 K (Pb3TeCo3V2O14), and they exhibit magnetic transitions at high applied magnetic fields, suggesting intrinsically complex magnetic behavior for tetrahedrally coordinated d7 Co2+ in this structure type.
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