Search results for "PEROVSKITE"
showing 10 items of 458 documents
Manifestation of dipole-induced disorder in self-assembly of ferroelectric and ferromagnetic nanocubes
2019
The authors thank Marjeta Maˇcek Kržmanc for many useful discussions. The financial support of M-ERA.NET Project Har-vEnPiez (Innovative nano-materials and architectures for integrated piezoelectric energy harvesting applications) is gratefully acknowledged. D.Z. acknowledges the support of the postdoctoral research program at the University of Latvia (Project No. 1.1.1.2/VIAA/1/16/072). The computing time of the LASC cluster was provided by the Institute of Solid State Physics (ISSP).
Electronic structure of two crystallographic forms ofBaRuO3
2000
Electronic structure calculations have been performed to explain the difference in the electronic properties of two crystallographic forms of ${\mathrm{BaRuO}}_{3}.$ The calculations can explain the qualitatively different resistivities of isoelectronic $4H$- and $9R$-${\mathrm{BaRuO}}_{3}$ below 100 K. The difference in symmetry between the hexagonal four-layer ${\mathrm{BaRuO}}_{3}$ and the rhombohedral nine-layer compound allows the formation of a gap for the later. The electronic structure of these hexagonal perovskites is compared with the more familiar cubic perovskite ${\mathrm{CaRuO}}_{3}.$
Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites
2002
Abstract We review results of our recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect migration. The majority of our results were obtained using the quantum-chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree–Fock formalism, as well as the shell model (SM). The main findings are compared with those obtained by means of ab initio density fu…
Large scale computer modelling of point defects in ABO 3 perovskites
2005
We present results for basic intrinsic defects: F-type electron centers, free and bound electron and hole polarons in ABO3 perovskites. Both one-site (atomic) and two-site (molecular) hole polarons are expected to coexist, characterized by close absorption energies. Shell Model (SM) and intermediate neglect of differential overlap (INDO) calculations of the F center diffusion indicate that the relevant activation energy is quite low, ca. 0.8 eV. Further INDO calculations support the existence of self-trapped electron polarons in PbTiO3, BaTiO3, KNbO3, and KTaO3 crystals. The relevant lattice relaxation energies are typically 0.2 eV, whereas the optical absorption energies are around 0.8 eV.…
Magnetic field tuning of the smart materials domain structure
1998
The investigation of the behavior of the ferroelectric phase transition with magnetic filed tuning and concentration change is highly attractive owing to the possibility to prepare alloying samples and to predict theoretically the parameters of the magnetic field and concentration response at relatively small concentrations. These parameters may be extracted from the equation of states of the perovskite under investigation in the assumption of the linear response. The study of the movement of the paraelectric - ferroelectric interphase boundary in (Ba,Sr)TiO 3 with concentration change and in constant magnetic fields is provided in the framework of the mean-field theory. The analytical solu…
First-Principles Simulation of Substitutional Defects in Perovskites
2000
The results of supercell calculations of electronic structure and related properties of substitutional impurities in perovskite oxides KNbO3 and KTaO3 are discussed. For Fe impurities in KNbO3, the results obtained in the local density approximation (LDA) and in the LDA+U approach (that allows an ad hoc treatment of nonlocality in exchange-correlation) are compared, and different impurity charge configurations are discussed. The study of off-centre Li defects in incipient ferroelectric KTaO3 have been done by the appropriately parametrized Intermediate Neglect of Differential Overlap (INDO) method. The interaction energies of two off-centre impurities in different relative configurations ar…
Theoretical Prediction and Experimental Confirmation of Charge Transfer Vibronic Excitons and Their Phase in ABO3 Perovskite Crystals
2002
AbstractThe current theoretical and experimental knowledge of new polaronic-type excitons in ferroelectric oxides - charge transfer vibronic excitons (CTVE) is discussed. It is shown that quantum chemical Hartree-Fock-type calculations using a semiempirical Intermediate Neglect of Differential Overlap (INDO) method (modified for ionic/partly ionic solids) as well as photoluminescence studies in ferroelectric oxygen-octahedral perovskites confirm the CTVE existence. Our INDO calculations for KTaO3 and KNbO3 have demonstrated that the triplet exciton is a triad centre containing one active O atom and two Ta atoms sitting on the opposite sites from this O atom. The total energy of a system is …
Dielectric investigation of lead‐free perovskite strontium titanate with 25% bismuth ceramics
2009
In this work lead-free 0.75SrTiO3-0.25BiTiO3 ceramics have been investigated in broad frequency range. Obtained results showed pronounced dispersion below room temperature typical for the dipolar glasses. The calculated relaxation time distribution function broadens toward longest relaxation times part on cooling. The obtained most probable relaxation time diverges according to the Vogel-Fulcher relationship with the following parameters: dipole activation energy EA=2123 K, glassy state temperature T0=52.7 K, shortest relaxation time, referring to dipole relaxations at very high temperatures, τ0=2.1·10–14 s. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Comparative study of [001] surface relaxations of perovskite titanates
1998
Surface relaxations of the cubic perovskite SrTiO and BaTiO crystals have been studied in the framework of the shell model. The 33 positions of atoms in several surface layers embedded into the electrostatic field of the remainder of the crystal were calculated. Ti 4q , Sr 2q ,B a 2q and O 2y ions in six near-surface layers are displaced differently from their crystalline sites. Such effects create the so-called surface rumpling, a dipole moment and the electric field in the near-surface region. Calculated atomic displacements were compared with the LEED experimental data and showed good agreement. Our simulations have demonstrated that the cubic perovskite SrTiO crystals 3 reveal surface p…
Segregation of copper oxide on calcium copper titanate surface induced by Graphene Oxide for Water splitting applications
2020
Abstract Photoelectrochemical cells (PEC) are promising devices for hydrogen production via sunlight energy. One of the important challenges in this area is to design photoactive electrodes able to absorb visible light. A good photoelectrochemical behavior depends on the presence of surface active sites to photogenerate current at the lower possible potential for water splitting. Recent investigations in this field are focusing on perovskite materials such as CaCu3Ti4O12 (CCTO) as visible light active electrode due its outstanding structure in which CCTO encloses in its structure a visible light absorbance component (CuO). The presence CuO on the material surface is mainly responsible for t…