相关论文: Electronic structure and ferroelectricity in SrBi2…
The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…
Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
We report a systematic first-principles study based on density functional theory (DFT) of the structural and ferroelectric properties of the $R_2$Ti$_2$O$_{7}$ perovskite-related oxides with $R=$ La, Ce, Pr, and Nd. We show that, in all…
We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…
Conventional perovskite-type ferroelectrics are based on octahedral units of oxygen, and often comprise toxic Pb to achieve robust ferroelectricity. Here, we report the ferroelectricity in a silicate-based compound, Bi2SiO5 (BSO), induced…
Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The…
Structural softness - often characterized by unstable phonon modes and large electromechanical responses - is a hallmark of ferroelectric perovskites like BaTiO3 or Pb(Ti,Zr)O3. Whether HfO2 ferroelectrics present any such structural…
We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurations, for the half-metallic double perovskites such as…
Micro-Raman spectroscopy and X-ray diffraction have been used to explore the lattice dynamics of Nb-substituted SrBi2(Ta1-xNbx)2O9 (SBTN) crystalline thin films annealed at low temperature, 700oC. It turned out that SrBi2(Ta1-xNbx)2O9 films…
Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A-site deficient perovskite blocks [WnO3n+1]-2 (n = 1, 2, 3, ...) interleave with fluorite-like bismuth oxide layers [Bi2O2]+2 along the…
The structural, electronic and lattice dielectric properties of multiferroic TbMn$_2$O$_5$ are investigated using density functional theory within the generalized gradient approximation (GGA). We use collinear spin approximations and ignore…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Hybrid organic--inorganic perovskites with broken inversion symmetry provide a fertile ground for uncovering coupled spin-orbit and ferroelectric phenomena. Here, we investigate the layered family (PA)$_2$CsY$_2$X$_7$ (Y = Pb, Sn; X = I,…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
Ba2ScSbO6 (BSS) has been synthesized in polycrystalline form by solid state reaction. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Riedvelt analysis of the XRD pattern. The crystal…
In this paper the synthesis and study of the structural, morphological, electrical, magnetic and electronic properties of the LaBiFe2O6 novel material are reported. The material was produced using the standard ceramic method. The Rietveld…
There are two silver perovskite oxides: AgNbO3 and AgTaO3. AgNbO3 has a noncentrosymmetric group of Pmc21 at room temperature with a ferri-electric ordering of polarization. Such a ferri-electric state with small polarization can be changed…