Shunbo Hu

Stabilisation of Fe2O3-rich Perovskite Nanophase in Epitaxial Rare-earth Doped BiFeO3 Films

Researchers have demonstrated that BiFeO3 exhibits ferroelectric hysteresis but none have shown a strong ferromagnetic response in either bulk or thin film without significant structural or compositional modification. When remanent magnetisations are observed in BiFeO3 based thin films, iron oxide second phases are often detected. Using aberration-corrected scanning transmission electron microscopy, atomic resolution electron energy loss spectrum-mapping and quantitative energy dispersive X-ray spectroscopy analysis, we reveal the existence of a new Fe2O3-rich perovskite nanophase, with an approximate formula (Fe0.6Bi0.25Nd0.15)3+ Fe3+O3, formed within epitaxial Ti and Nd doped BiFeO3 perovskite films grown by pulsed laser deposition. The incorporation of Nd and Bi ions on the A-site and coherent growth with the matrix stabilise the Fe2O3-rich perovskite phase and preliminary density functional theory calculations suggest that it should have a ferrimagnetic response. Perovskite-structured Fe2O3 has been reported previously but never conclusively proven when fabricated at high-pressure high-temperature. This work suggests the incorporation of large A-site species may help stabilise perovskite-structured Fe2O3. This finding is therefore significant not only to the thin film but also to the high-pressure community.

Ferroelectric polarization of hydroxyapatite from density functional theory

The theoretical ferroelectric polarization of the low-temperature (monoclinic, P21) phase and the high-temperature (hexagonal, P63) phase of hydroxyapatite Ca10(PO4)6(OH)2 is calculated based on the density functional theory (DFT). In the monoclinic structure, the value of ferroelectric polarization is found to be 9.87 μC cm−2 along the [001] direction. In the hexagonal structure, the ferroelectric polarization is 7.05 μC cm−2 along the [001] direction. The main contribution to the electric polarization comes from ordered hydroxyl OH− anions for both phases, although the inorganic Ca5(PO4)3 apatite framework also gives a non-negligible contribution. A detailed analysis of ferroelectric polarization and structural change of the hydroxyapatite is presented for a better understanding of this important biomaterial.

Magnetic field controllable electric polarization in Y-type hexaferrite Ba0.5Sr1.5Co2Fe12O22

We report the magnetic properties and the magnetoelectric effect in Y-type hexaferrite polycrystalline sample of Ba0.5Sr1.5Co2Fe12O22 (BSCFO). The magnetic critical temperature of BSCFO is 620 K, and the low-temperature helical magnetic order can hold up to 255 K. The isothermal magnetization curves sustain ferromagnetic hysteresis from 10 K to 300 K. Under external magnetic fields, the magnetic field induced electric polarization is observed up to 150 K. The magnitude and the sign of the electric polarization can be controlled by the applied magnetic field. These magnetic and magnetoelectric results provide the promise of the studied new hexaferrite as a potential multiferroic material.

Phase Transition, Dielectric Properties, and Ionic Transport in the [(CH3)2NH2]PbI3 Organic–Inorganic Hybrid with 2H-Hexagonal Perovskite Structure

In this work, we focus on [(CH3)2NH2]PbI3, a member of the [AmineH]PbI3 series of hybrid organic-inorganic compounds, reporting a very easy mechanosynthesis route for its preparation at room temperature. We report that this [(CH3)2NH2]PbI3 compound with 2H-perovskite structure experiences a first-order transition at ≈250 K from hexagonal symmetry P63/mmc (HT phase) to monoclinic symmetry P21/c (LT phase), which involves two cooperative processes: an off-center shift of the Pb2+ cations and an order-disorder process of the N atoms of the DMA cations. Very interestingly, this compound shows a dielectric anomaly associated with the structural phase transition. Additionally, this compound displays very large values of the dielectric constant at room temperature because of the appearance of a certain conductivity and the activation of extrinsic contributions, as demonstrated by impedance spectroscopy. The large optical band gap displayed by this material (Eg = 2.59 eV) rules out the possibility that the observed conductivity can be electronic and points to ionic conductivity, as confirmed by density functional theory calculations that indicate that the lowest activation energy of 0.68 eV corresponds to the iodine anions, and suggests the most favorable diffusion paths for these anions. The obtained results thus indicate that [(CH3)2NH2]PbI3 is an electronic insulator and an ionic conductor, where the electronic conductivity is disfavored because of the low dimensionality of the [(CH3)2NH2]PbI3 structure.

Electric-Magneto-Optical Kerr Effect in a hybrid organic-inorganic perovskite

Hybrid organic-inorganic compounds attract a lot of interest for their flexible structures and multifunctional properties. For example, they can have coexisting magnetism and ferroelectricity whose possible coupling gives rise to magnetoelectricity. Here using first-principles computations, we show that, in a perovskite metal-organic framework (MOF), the magnetic and electric orders are further coupled to optical excitations, leading to an Electric tuning of the Magneto-Optical Kerr effect (EMOKE). Moreover, the Kerr angle can be switched by reversal of both ferroelectric and magnetic polarization only. The interplay between the Kerr angle and the organic-inorganic components of MOFs offers surprising unprecedented tools for engineering MOKE in complex compounds. Note that this work may be relevant to acentric magnetic systems in general, e.g., multiferroics.

Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study

The effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl is described from first principles.

Structural properties and strain engineering of a BeB2 monolayer from first-principles

Boron-based two-dimensional materials have extremely rich structures and excellent physical properties. Using a particle-swarm optimization (PSO) method and first-principles calculations, we performed a comprehensive search for the structure of a two-dimensional BeB2 monolayer. We found new configurations with lower energy compared with the previously reported α phase, namely the β, γ, and δ structures. Among those structures, the δ phase is found to have the lowest energy and we examined its dynamic as well as its thermodynamic stabilities. Then through strain engineering, we found a metal–semimetal transition in the α phase (under about 5% biaxial compressive strain) and in the δ phase (under about 3.2% and 7% biaxial tensile strain). As the compressive strain increases to 7%, the BeB2 sheets of the β phase and γ phase strongly twist, becoming more stable than the δ system. More interestingly, we found that Be atoms could penetrate the B atomic layer in the γ system under 2.5% tensile strain. All the predicted effects demonstrate the rich physical properties of the two-dimensional BeB2 monolayer.