Related papers: Ferroelectricity in strained Ca$_{0.5}$Sr$_{0.5}$T…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO$_3$. We find that [111] biaxial strain,…
We use density-functional theory with the local-density approximation to study the structural and ferroelectric properties of SrTiO$_3$ under misfit strains. Both the antiferrodistortive (AFD) and ferroelectric (FE) instabilities are…
\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO$_3$. On one hand, the macroscopic…
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural, electrical and electromechanical properties…
We report on growth and ferroelectric (FE) properties of superlattices (SLs) composed of the FE BaTiO3 and the paraelectric (PE) CaTiO3. Previous theories have predicted that the polarization in (BaTiO3)n/(CaTiO3)n SLs increases as the…
Ca$_3$Ti$_2$O$_7$ is an experimentally confirmed hybrid improper ferroelectric material, in which the electric polarization is induced by a combination of the coherent TiO$_6$ octahedral rotation and tilting. In this work, we investigate…
We report a systematic study of the structure, electric and magnetic properties of Ca$_3$Co$_{2-x}$Mn$_x$O$_6$ single crystals with $x =$ 0.72 and 0.26. The DC and AC magnetic susceptibilities display anomalies with characteristic of the…
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…
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…
We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…
The effect of epitaxial strain on the phonon spectra, crystal structure, spontaneous polarization, dielectric, piezoelectric, and elastic properties of (001)-oriented ferroelectric (BaTiO$_3$)$_m$/(SrTiO$_3$)$_n$ superlattices ($m = n =…
Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…
Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…
We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…
A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…
Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a…
Recent interests towards novel functionalities arising at domain walls of ferroic materials naturally call for a microscopic understanding. To this end, first-principles calculations have been performed in order to provide solid evidence of…