相关论文: Origin of Pyroelectricity in LiNbO3
Advances in first-principles computational approaches have, over the past fifteen years, made possible the investigation of physical properties of ferroelectric systems. In particular, such approaches have led to a microscopic understanding…
Ferroelectric photovoltaic materials are an alternative to semiconductor-based photovoltaics and offer the advantage of above bandgap photovoltage generation. However, there are few known compounds, and photovoltaic efficiencies remain low.…
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…
For holographic memory applications, the photorefraction of well-known ferroelectric such as lithium niobate doped with different transition metals is very important. First principles study assumes special significance in this context, as…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Lithium nitrate LiNO$_3$ is identified to possess a dielectric constant $\epsilon$' larger than 6x10$^6$ at 1 kHz in powder samples above the critical temperature $T$$_W$ = 306 K. For single crystalline samples, $\epsilon$' can be sustained…
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…
We present a method to compute the electrooptic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. It allows us to study the non-linear optic behavior of three ferroelectric…
LiNbO3 (LN) is renowned for its exceptional ferroelectric properties, particularly its notable linear electro-optical (EO) effect, which is highly advantageous for various applications such as high-speed communication, optical computation,…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…
LiNbO3 is a distinguished multifunctional material where ferroelectric domain engineering is of paramount importance. This degree of freedom of the spontaneous polarization remarkably enhances the applicability of LiNbO3, for instance in…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
The question of the origin of the piezoelectric properties enhancement in perovskite ferroelectrics is approached by analyzing the Gibbs free energy of tetragonal BaTiO3, PbTiO3 and Pb(Zr,Ti)O3 in the framework of the…
We report on the characterization of sol-gel derived lithium niobate via trivalent chromium probe ions, a study that is motivated by recent reports on the synthesis of high quality sol-gel lithium niobate (LiNbO$_3$). In order to assess the…
The normal ferroelectric to paraelectric phase transition in model ferroelectric materials such as BaTiO3 is typically characterized by a sharp, well-defined dielectric constant peak at a specific transition temperature. However, under…
A wide variety of applications has inspired great interest in designing new materials and investigating fundamental physics in the ferroelectric field. In the concept of ferroelectricity, the spontaneous polarization is traditionally…