Growth and EPR properties of ErVO4 single crystals

Single crystals of ErVO4 were grown by the Czochralski method under ambient pressure in a nitrogen atmosphere. Obtained crystals were transparent with strong pink coloring. Electron paramagnetic resonance (EPR) spectra were recorded as a function of the applied magnetic field. Temperature and angular dependences of the EPR spectra of the samples in the 3–300 K temperature range were analyzed applying both Lorentzian––Gauss approximation for diluted medium and Dyson for dense magnetic medium. EPR-NMR program was done to find local symmetry and spin Hamiltonian parameters of erbium ions

Equation of state of CaMnO3: a combined experimental and computational study

International audienceElastic properties of CaMnO3 are of primary importance in the science and technology of CaMnO3-based perovskites. From X-ray diffraction experiments performed at pressures up to 100 kbar using a diamond-anvil cell to hydrostatically compress our sample, a bulk modulus, K 0, of 1734(96) kbar was obtained after fitting parameters to the third-order Birch–Murnaghan equation of state. Mean field, semiclassical simulations predict, for the first time, the third-order equation-of-state parameters and show how the bulk modulus increases with pressure (the zero pressure value being 2062.1 kbar) and decreases with the extent of nonstoichiometry caused by the formation of oxygen vacancies. These trends are amplified for the shear modulus. A more accurate model that allows for the explicit reduction of Mn ions, or localization of excess electrons, yields qualitatively similar results. The experimental and calculated axial ratios show the same trends in their variation with rising pressure

Equation of state of CaMnO3: a combined experimental and computational study

International audienceElastic properties of CaMnO3 are of primary importance in the science and technology of CaMnO3-based perovskites. From X-ray diffraction experiments performed at pressures up to 100 kbar using a diamond-anvil cell to hydrostatically compress our sample, a bulk modulus, K 0, of 1734(96) kbar was obtained after fitting parameters to the third-order Birch–Murnaghan equation of state. Mean field, semiclassical simulations predict, for the first time, the third-order equation-of-state parameters and show how the bulk modulus increases with pressure (the zero pressure value being 2062.1 kbar) and decreases with the extent of nonstoichiometry caused by the formation of oxygen vacancies. These trends are amplified for the shear modulus. A more accurate model that allows for the explicit reduction of Mn ions, or localization of excess electrons, yields qualitatively similar results. The experimental and calculated axial ratios show the same trends in their variation with rising pressure

Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study

Structural, elastic and electronic properties of zircon-type and scheelite-type EuVO4 are investigated experimentally, by in-situ X-ray diffraction using synchrotron radiation, and theoretically within the framework of the density functional theory (DFT) and using the PBE prescription of the exchange-correlation energy. This study was motivated by the fact that the previous knowledge of the equation of state (EOS) was inconclusive due to a large scatter of the experimental and theoretical data, and by the lack of information on the dependence of the electronic structure with pressure. Under the applied experimental conditions, the zircon-type structure transforms to a scheelite-type one at 7.4(2) GPa, whereas the calculations yield a lower zircon-scheelite-coexistence pressure of 4.8 GPa. The experimental part of the study shows that the bulk modulus of the zircon-type phase is 119(3) GPa, perfectly supported by the DFT-calculated value, 119.1 GPa. The bulk modulus for the scheelite-type polymorph is higher, with an experimental value of 135(7) GPa and a theoretical one of 137.4 GPa. Compared to those reported in previous experimental and DFT or semiempirical works, the present values for the zircon-type phase are comparable or slightly lower, whereas those for the scheelite-type phase are markedly lower. Discrepancies between the present results and earlier reported ones are attributed to differences in details of the experimental method such as the pressure transmitting medium and the pressure calibration method. The calculated band structure confirms that zircon-type EuVO4 is a direct-gap semiconductor, with a bandgap energy at zero pressure of 2.88 eV. Under compression, the bandgap of the zircon phase increases with a coefficient of 10.3 meV/GPa up to the transition pressure, at which point the present calculations show a small drop of the bandgap energy. Above the transition pressure, the bandgap energy of the scheelite phase becomes almost constant, with a small pressure coefficient of just 1.5 meV/GPa. (C) 2015 Elsevier B.V. All rights reserved