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Register a new userStudy of Band structure, Transport and magnetic properties of BiFeO3-TbMnO3 composite
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Sandip Chatterjee Professor
Publication date
2019
fields
Physics
and research's language is
English
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Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption spectrum from that of BiFeO3 and TbMnO3. With known value of band gap, the band structure was estimated from the valence band x-ray photoemission spectra (XPS) and ultra violet photoemission spectra (UPS). The valence and conduction band was found at 1.0 eV and 0.45 eV above and below the Fermi level respectively. Thus the insulating behavior of the system is understood from the reconstruction of the energy bands at the interface which happens due to lattice mismatch of the two materials. The large coercivity and the increase on the magnetization value are understood to be due to superexchange interaction between different Mn ions (Mn2+, Mn3+ and Mn4+). From the composition study of EDXA and core level x-ray photoemission spectra oxygen vacancy was found which in turn creates the mixed valence state of Mn to maintain the charge neutrality.
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Ti-substituted perovskites, La0.7Sr0.3Mn1-xTixO3, with x between 0 to 0.20, were investigated by neutron diffraction, magnetization, electric resistivity, and magnetoresistance (MR) measurements. All samples show a rhombohedral structure (space group R3c) from 10 K to room temperature. At room temperature, the cell parameters a, c and the unit cell volume increase with increasing Ti content. However, at 10 K, the cell parameter a has a maximum value for x = 0.10, and decreases for x greater than 0.10, while the unit cell volume remains nearly constant for x greater than 0.10. The average (Mn,Ti)-O bond length increases up to x=0.15, and the (Mn,Ti)-O-(Mn,Ti) bond angle decreases with increasing Ti content to its minimum value at x=0.15 at room temperature. Below the Curie temperature T_C, the resistance exhibits metallic behavior for the x _ 0.05 samples. A metal (semiconductor) to insulator transition is observed for the x_ 0.10 samples. A peak in resistivity appears below T_C for all samples, and shifts to a lower temperature as x increases. The substitution of Mn by Ti decreases the 2p-3d hybridization between O and Mn ions, reduces the bandwidth W, and increases the electron-phonon coupling. Therefore, the TC shifts to a lower temperature and the resistivity increases with increasing Ti content. A field-induced shift of the resistivity maximum occurs at x less than or equal to 0.10. The maximum MR effect is about 70% for La0.7Sr0.3Mn0.8Ti0.2O3. The separation of TC and the resistivity maximum temperature Tmax enhances the MR effect in these compounds due to the weak coupling between the magnetic ordering and the resistivity as compared with La0.7Sr0.3MnO3.
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered superconducting nanolaminate Ti2InC. The band structure, density of states and Fermi surface features are discussed. The optimized lattice parameters, independent elastic constants, bulk and shear moduli, compressibility are evaluated and discussed. The elastic parameters of the polycrystalline Ti2InC ceramics are estimated numerically for the first time.
Nanostructured permanent magnets are gaining increasing interest and importance for applications such as generators and motors. Thermal management is a key concern since performance of permanent magnets decreases with temperature. We investigated the magnetic and thermal transport properties of rare-earth free nanostructured SrFe12O19 magnets produced by the current activated pressure assisted densification. The synthesized magnets have aligned grains such that their magnetic easy axis is perpendicular to their largest surface area to maximize their magnetic performance. The SrFe12O19 magnets have fine grain sizes in the cross-plane direction and substantially larger grain sizes in the in-plane direction. It was found that this microstructure results in approximately a factor of two higher thermal conductivity in the in-plane direction, providing an opportunity for effective cooling. The phonons are the dominant heat carriers in this type of permanent magnets near room temperature. Temperature and direction dependent thermal conductivity measurements indicate that both Umklapp and grain boundary scattering are important in the in-plane direction, where the characteristic grain size is relatively large, while grain boundary scattering dominates the cross-plane thermal transport. The investigated nano/microstructural design strategy should translate well to other material systems and thus have important implications for thermal management of nanostructured permanent magnets.
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including optical properties (e.g. exciton binding energies), defect properties (e.g. donor and acceptor levels) and transport properties (e.g. carrier mobilities). The conduction and valence bands of semiconductors are commonly approximated as parabolic around their extrema, which gives a simple theoretical description, but ignores the complexity of real materials. In this work, we use density functional theory to assess the impact of band non-parabolicity on four common thin-film photovoltaic materials - GaAs, CdTe, Cu$_2$ZnSnS$_4$ and CH$_3$NH$_3$PbI$_3$ - at temperatures and carrier densities relevant for real-world applications. First, we calculate the effective mass at the band edges. We compare finite-difference, unweighted least-squares and thermally weighted least-squares approaches. We find that the thermally weighted least-squares method reduces sensitivity to the choice of sampling density. Second, we employ a Kane quasi-linear dispersion to quantify the extent of non-parabolicity, and compare results from different electronic structure theories to consider the effect of spin-orbit coupling and electron exchange. Finally, we focus on the halide perovskite CH$_3$NH$_3$PbI$_3$ as a model system to assess the impact of non-parabolicity on calculated electron transport and optical properties at high carrier concentrations. We find that at a concentration of 10$^{20}$ cm$^-3$ the optical effective mass increases by a factor of two relative to the low carrier-concentration value, and the polaron mobility decreases by a factor of three. Our work suggests that similar adjustments should be made to the predicted optical and transport properties of other semiconductors with significant band non-parabolicity.
In this report we present results of magnetization measurements and investigation of aging and memory effect in bismuth ferrite multiferroic micro-cubes obtained by means of simple microwave synthesis procedure. It is found that difference between FC and ZFC magnetizations appears at the temperature of freezing of ferromagnetic domain walls. The decay of the magnetic moment vs. time described by power-law relation and the absence of memory effect indicate domain growth mechanism rather than the spin-glass phase.
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