Related papers: Ferroelectric Dead Layer Driven by a Polar Interfa…
Ferroelectric materials such as BaTiO3 exhibit spontaneous polarization that can be reoriented by an external electric field, forming the basis of various memory, actuator, and sensor applications. The polarization switching behavior,…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
The ferroelectric polarization and short-circuit photocurrent in BaTiO3 thin films have been studied for different contact configurations that allow to measure the photoresponse and polarization under the presence of large or negligible…
The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here we apply…
The balance between interfacial chemistry, electrostatics, and epitaxial strain plays a crucial role in stabilizing polarization in ferroelectric thin films. Here, we bring these contributions into competition in BiFeO$_3$ (BFO) thin films…
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…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
In this paper we study the size effects of the ferroelectric nanotube and nanowire phase diagrams and polar properties allowing for radial stress and depolarization field influence. The approximate analytical expression for the…
Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization of the barium titanate in SmNiO$_3$/BaTiO$_3$ capacitors. We…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Functional devices with ultrathin ferroelectric layers have been attracted as a promising candidate for next-generation memory and logic device applications. Using the ultrathin ferroelectric layers, particularly approaching the…
Advances in complex oxide heteroepitaxy have highlighted the enormous potential of utilizing strain engineering via lattice mismatch to control ferroelectricity in thin-film heterostructures. This approach, however, lacks the ability to…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
We address the fundamental issue of growth of perovskite ultra-thin films under the condition of a strong polar mismatch at the heterointerface exemplified by the growth of a correlated metal LaNiO$_3$ on the band insulator SrTiO$_3$ along…
The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with…
A thermodynamic theory of ferroelectric thin film multilayers is developed. The free energy function is written down using a multilayer model in which c-domain layers of one ferroelectric material alternate with a-domain layers of a second…
Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to…
Mobile charges and lattice polarization interact in ferroelectric materials because of the Coulomb interaction between the mobile free charges and the fixed lattice dipoles. We have investigated this mutual screening in KTiOPO4, a…
This review will deal with several types of free charge localisation in oxides and their consequences on the effective dielectric spectra of such materials. The first one is the polaronic localisation at the unit cell scale on residual…