In this work we use calculations to obtain reaction enthalpies for the formation of YBa2Fe3−xMxO8 (where M = Co, Ni and Mn and x = 1, 2 and 3) from binary oxides and oxygen gas using Density Functional Theory (DFT) Based upon these calculations we are able to make predictions on favourable levels of doping and B-site ordering for YBa2Fe3−xMxO8, followed by experimental investigation in the same study The composition where we predict doping to be favourable was experimentally investigated and a triple perovskite is found to be the major phase, confirming the prediction Optimisation of the synthesis produced a phase-pure triple perovskite, Y1175Ba1825Fe2MnO8±δ, formed in a narrow compositional window The crystal structure of this phase was analysed using Powder X-ray Diffraction (PXRD), iodometric titrations, Mossbauer spectroscopy and Neutron Powder Diffraction (NPD) This is the first reported example of ordered or disordered Fe and Mn coexistence in this structure type We compare the observed structure against the initial DFT predictions and find them to be in good agreement and conclude that the computational methods presented within this work can be used as a predictive guide to the synthesis of oxide materials

/pdf/computational-prediction-and-experimental-confirmation-of-b-enidknps69.pdf

Computational prediction and experimental confirmation of B-site doping in YBa2Fe3O8

Publisher Summary Electron-paramagnetic-resonance (EPR) techniques are a valuable tool to study the local electronic and magnetic properties in high-TC superconductors and in the magnetically ordered and insulating parent compounds. Most EPR measurements are carried out on localized magnetic moments. Very often paramagnetic probe ions, like Mn2+ or Gd3+, are used. In some cases EPR spectroscopy can be performed on a localized moment of a constituent ion of the material under consideration, that is, Cu2+ or V4+. In certain cases, mostly in organic compounds, even charge carriers (holes or electrons) serve as paramagnetic centers. Using standard techniques, EPR experiments are performed at microwave frequencies, from 9GHz (X-band) to 36GHz (Q-band) in external magnetic fields ranging from 0.2 T to 4 T. Recently a number of high-frequency (high magnetic field) experiments were conducted using frequencies up to 500GHz and fields up to 12T. Usually EPR operates in cw mode using magnetic field sweeps at a given microwave frequency. Pulsed experiments and pulse-echo techniques which are standard in nuclear magnetic resonance (NMR) studies have been developed but can only be employed in systems with very narrow and strong absorption lines and definitely not in high-TC compounds where the homogeneously broadened line-width is much too large.

Chapter 191 Electron paramagnetic resonance in cuprate superconductors and in parent compounds

The magnetic behavior of the non-superconducting Sr overdoped La 2− x Sr x CuO 4 x > 0.25 system was studied by Mossbauer spectroscopy (MS) and ESR studies on 0.3% 57 Fe doped materials. Both experimental techniques indicate clearly that in the metallic state, the CuO 2 planes are paramagnetic. The MS spectra are a superposition of two sub-spectra corresponding to inequivalent Fe sites. At 4.1 K, the complicated spectra are interpreted as due to local paramagnetic fluctuations of dilutte e, with slow relaxation rates. The ESR spectra are composed of two lines. The centroid of the most intense resonance line is independent of temperature and corresponds to well isolated paramagnetic Fe ions. Thus competition between SC and AFM exists only in the region of low x .

Paramagnetic properties of the Sr overdoped (La,Sr)2CuO4 system

The (Y,Er)Ba2Co3O8 compounds crystallize in a cubic perovskite-type (a=4.134A°) structure. DC magnetic susceptibility and Mossbauer-spectroscopy (MS) on57Fe doped materials, show that the Co sublattice does not order magnetically down to 1.5 K. MS reveal two inequivalent Co sites. Specific-heat and susceptibility studies show that Er in ErBa2Co3O8 orders magnetically at 3.2 K. The Cp(T) at H=0 T curves indicate a significant high electronic linear term of γ≈200 mJ/mol K2.

Magnetic properties of (Y,Er)Ba2Co3O8

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Paramagnetic properties of the Sr overdoped (La,Sr)2CuO4 system

Magnetic properties of (Y,Er)Ba2Co3O8