相关论文: Surface Effects in Ferroelectrics: Periodic Slab C…
Within an ab-initio HF scheme, we use both Berry-phase calculations and supercell calculations in order to compute the dynamical charges for lattice dynamics and the electronic dielectric constant for KNbO_3 and BaTiO_3. Comparison with…
Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose underdeveloped physics needs to be explored. Here, we…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
Based on density functional theory (DFT) calculations including an on-site Hubbard $U$ term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures.…
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…
We study properties of electrons on illuminated surfaces of SrTiO3 with titanium dxz_dyz and dxy bands for their spectrum. Recently A. F. Santander-Syro et al [Nature Materials, 13, 1085 (2014)] found that the dxy bands actually comprise…
The novel electronic properties emerging at interfaces between transition metal oxides, and in particular the discovery of conductivity in heterostructures composed of LaAlO$_3$ (LAO) and SrTiO$_3$ (STO) band insulators, have generated new…
We have investigated the band structure of the bulk crystal and the (001) surface of the \beta-InTe layered crystal subjected to biaxial stretching in the layer plane. The calculation has been carried out using the full-potential linearized…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
The $\phi(\kpp)\sim \kpp$ relation is called polarization structure. By density functional calculations, we study the polarization structure in ferroelectric perovskite PbTiO$_3$, revealing (1) the $\kpp$ point that contributes most to the…
The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future electronic devices. In the framework of density-functional…
For the first time, the dielectric response of a BaTiO3 thin film under an AC electric field is investigated using time-resolved X-ray absorption spectroscopy at the Ti K-edge to clarify correlated contributions of each constituent atom on…
The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
Depositing disordered Al on top of SrTiO$_3$ is a cheap and easy way to create a two-dimensional electron system in the SrTiO$_3$ surface layers. To facilitate future device applications we passivate the heterostructure by a disordered…
Ferroelectrics subject to suitable electric boundary conditions present a steady negative capacitance response. When the ferroelectric is in a heterostructure, this behavior yields a voltage amplification in the other elements, which…
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with…
We study the effect of depolarization field related with inhomogeneous polarization distribution, strain and surface energy parameters on a domain wall profile near the surface of a ferroelectric film within the framework of…
Ferroelectric films usually have phase states and physical properties very different from those of bulk ferroelectrics. Here we propose free-standing ferroelectric-elastic multilayers as a bridge between these two material systems. Using a…