Related papers: Electrostriction coefficient of ferroelectric mate…
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 ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
Modern electromechanical actuators and sensors rely on the piezoelectric effect that linearly couples strain and electric polarization. However, this effect is restricted to materials that lack inversion symmetry. In contrast, the…
The three primary ferroics, namely ferromagnets, ferroelectrics and ferroelastics exhibit corresponding large (or even giant) magnetocaloric,electrocaloric and elastocaloric effects when a phase transition is induced by the application of…
Ferroelectrics are widely used for a broad array of technological applications due to their attractive electrical and electromechanical properties. In order to obtain large functional properties, material compositions are often designed to…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
To enhance the efficiency of next-generation ferroelectric (FE) electronic devices, new techniques for controlling ferroelectric polarization switching are required. While most prior studies have attempted to induce polarization switching…
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…
The existence of ferroelectricity in {$\mathrm{BiMnO}_3$} has been a long-standing question for both experimentalists and theorists. In addition to a highly distorted bulk structure, the ionic crystal planes cause a large roughness in thin…
Bent band structures have been empirically described in ferroelectric materials to explain the functioning of recently developed ferroelectric tunneling junction and photovoltaic devices. This report presents experimental evidence for…
A reduction of polarization in ultra-thin ferroelectric films appears to be fundamental to ferroelectricity at the nanoscale. For the model system PbTiO3 on SrTiO3, we report observation of the polarization vs. thickness relation. Distinct…
The recent quest for improved functional materials like high permittivity dielectrics and/or multiferroics has triggered an intense wave of research. Many materials have been checked for their dielectric permittivity or their polarization…
Co/BaTiO$_3$(001) is one of the most interesting multiferroic heterostructures as it combines different ferroic phases, setting this way the fundamentals for innovative technical applications. Various theoretical approaches have been…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron…
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…
In the field of soft dielectric elastomers, the notion electrostriction indicates the dependency of the permittivity on strain. The present paper is aimed at investigating the effects of electrostriction onto the stability behaviour of…
Electron transport through fully depleted ferroelectric tunnel barriers sandwiched between two metal electrodes and its dependence on ferroelectric polarization direction are investigated. The model assumes a polarization direction…