Mei Xu

Lattice, elastic, polarization, and electrostrictive properties of BaTiO3 from first-principles

Predicting the domain structures and properties in both bulk single crystal and thin film ferroelectrics using the phase-field approach requires the knowledge of fundamental mechanical, electrical, and electromechanical coupling properties of a single-domain state. In this work, the elastic properties and structural parameters of cubic single crystals as well as tetragonal, orthorhombic, and rhombohedral BaTiO3 single domain states are obtained using first-principles calculations under the local density approximation. The calculated lattice constants, bulk modulus, and elastic constants are in good agreement with experiments for both the cubic paraelectric phase and the low-temperature ferroelectric phases. Spontaneous polarizations for all three ferroelectric phases and the electrostrictive coefficients of cubic BaTiO3 are also computed using the Berry’s phase approach, and the results agree well with existing experimentally measured values.

Structural and room-temperature ferromagnetic properties of Fe-doped CuO nanocrystals

Fe-doped CuO (Cu1−xFexO) nanocrystals (NCs) (x=0, 0.02, 0.05, 0.1, 0.15, 0.2, 0.25, and 0.3) are prepared by using the urea nitrate combustion method. X-ray diffraction (XRD) analysis confirmed the monoclinic structure of CuO. Single-phase structure is obtained for the 0%–20% Fe-doped CuO, whereas for the 25% and 30% Fe-doped CuO material, secondary phase, α-Fe2O3, is presented. Rietveld refinements of XRD data revealed that with an increase in Fe doping level, there is a monotonic increase in cation vacancies in the Fe-doped samples. X-ray photoelectron spectroscopy measurements on the Cu0.98Fe0.02O sample revealed that the Cu2+ sites are partly substituted by Fe3+ ions. The microstructure is investigated by high-resolution transmission electron microscopy. The magnetic hysteresis loops and the temperature dependence of magnetization of the samples indicated that the samples are mictomagnetic of ferromagnetic domains originated from ferromagnetic coupling between the doping Fe ions in Cu1−xFexO NCs rando...

Microstructure and magnetic properties of magnetite thin films prepared by reactive sputtering

Highly oriented magnetite (Fe3O4) thin films have been produced by reactive sputtering in a mixture of hydrogen and argon. While different phases can be achieved by varying the ratio between hydrogen and argon, single phase magnetite films can be achieved with hydrogen concentration γ=0.75%–1%. For the sample grown at γ=1.0%, a Verwey transition at about 111K can be seen from the temperature dependence of the resistivity, which is confirmed in the magnetization measurements. Maximum magnetoresistance (MR) of about 13.8% is observed just about the Verwey transition at T=115K. MR results also suggest strong coupling among Fe3O4 nanoparticles originated from the Ruderman-Kittel-Kasuya-Yosida exchange interaction and dipolar interaction, which requires high order terms of (M∕Ms)2 to explain the MR behaviors. However, with the fields applied perpendicular to the plane, MR exhibits a distinct behavior. The MR values under the condition of low fields seem to show a linear relationship with ∣M∕MS∣.