相关论文: Surface Effects in Ferroelectrics: Periodic Slab C…

Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…

Some of the Multiferroics [1] form a rare class of materials that exhibit magnetoelectric coupling arising from the coexistence of ferromagnetism and ferroelectricity, with potential for many technological applications.[2,3] Over the last…

We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…

The electronic structure of some low index surfaces for martensitic B19'-TiNi and B19-TiPd were investigated using the full-potential linearized augmented plane wave method. The alteration of the electronic structure upon martensitic…

Two-dimensional electron gas due to semiconductor interfaces can have high mobility and exhibits superconductivity, magnetism, and other exotic properties that are unexpected in constituent bulk materials. We study crystal structures,…

Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric order in incipient ferroelectrics is a topic of considerable…

The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…

We studied the electronic structures of LaOFeP under applied pressure using first-principles calculations. The electronic density of states at the Fermi level decreases continuously with increasing pressure. The electron branches of Fermi…

Ferroelectrics usually adopt a multi-domain state with domain walls separating domains with polarization axes oriented differently. It has long been recognized that domain walls can dramatically impact the properties of ferroelectric…

Novel phenomena appear when two different oxide materials are combined together to form an interface. For example, at the interface of LaAlO3/SrTiO3, two dimensional conductive states form to avoid the polar discontinuity and magnetic…

In this study, the magnetism and electronic structure of LaTiO$_3$ bilayers along both the ($001$) and ($111$) orientations are calculated using the density functional theory. The band insulator LaScO$_3$ is chosen as the barrier layer and…

The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…

Motivated by recently reported experimental phase diagrams, we study the effects of CoO6 distortion on the electronic structure in NaxCoO2.yH2O. We construct the multiband tight-binding model by employing the LDA result. Analyzing this…

Flexoelectricity - polarization induced by strain gradients - offers a route to polar functionality in centrosymmetric dielectrics, where traditional piezoelectric effects are absent. This study investigates the flexoelectric effect in…

A set of LaAlO3/SrTiO3 (LAO-STO) interfaces has been probed by X-ray photoemission spectroscopy in order to contrast and compare the effects of LAO overlayer thickness and of the growth conditions on the electronic properties of these…

PbZr0.52Ti0.48O3/La0.67Sr0.33MnO3(PZT/LSMO) bilayer with surface roughness ~ 1.8 nm thin films have been grown by pulsed laser deposition on LaAlO3(LAO) substrates. High remnant polarization (30-54 micro C/cm2), dielectric…

Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly dependent on particle size and ligand coverage, yet the…

Identifying the effects of surface-bulk coupling is a key challenge towards exploiting the topological nature of the surface states in many available three-dimensional topological `metals'. Here we combine an effective-model calculation and…

Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…

Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…