Related papers: Strain-induced ferroelectricity in CaTiO$_3$ from …
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO$_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of…
We investigate the strain dependence of the ferroelectric polarization and the structure of the ferroelectric domain walls in the layered perovskite-related barium fluorides, BaMF$_4$ (M=Mg, Zn). The unusual "geometric ferroelectricity" in…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
While the tetragonal antiferro-electrically distorted (AFD) phase with space group $I4/mcm$ is well known for SrTiO$_3$ to occur below 105 K, there are also some hints in literature of an orthorhombic phase, either at lower temperature at…
The effect of in-plane strain on the nonlinear dielectric properties of SrTiO3 epitaxial thin films is calculated using density-functional theory within the local-density approximation. Motivated by recent experiments, the structure,…
Similar to other perovskites in its family, $\mathrm{SrTiO_{3}}$ exhibits a significant softening of the ferroelectric mode with decreasing temperature, a behavior that typically heralds the onset of a ferroelectric transition. However,…
Fluctuating orders in solids are generally considered high-temperature precursors of broken symmetry phases. However, in some cases these fluctuations persist to zero temperature and prevent the emergence of long-range order, as for example…
We examine the effects of strain and cation substitution on the superconducting phase of polar semiconductors near a ferroelectric quantum phase transition with a model that combines a strong coupling theory of superconductors with a…
Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in…
We present a density functional theory investigation of strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$. We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2$\times$2$\times$2 supercell. The a and b…
The ferroelectric property of BaTiO$_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, $^1A_{1g}$ and the degenerate $^1T_{1u}$ symmetry states through the nuclear…
Antiferromagnetic manganese-based nitride antiperovskites, such as Mn$_3$NiN, hold a triangular frustrated magnetic ordering over their kagome lattice formed by the Mn atoms along the (111)-plane. As such, frustration imposes a non-trivial…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric…
By employing first-principles electronic structure calculations we investigate nickelate superlattices [LaNiO$_3$]$_1$/[LaAlO$_3$]$_1$ and [LaNiO$_3$]$_1$/[SrTiO$_3$]$_1$ with (001) orientation under epitaxial tensile strain. Within density…
Multiferroic BiFeO3 epitaxial films with thickness ranging from 40 nm to 960 nm were grown by pulsed laser deposition on SrTiO3 (001) substrates with SrRuO3 bottom electrodes. X-ray characterization shows that the structure evolves from…
Micrometric domains of precise ferroelectric polarization have been written into a 20 nm thick epitaxial thin film of BaTiO3(001) (BTO) on a Nb doped SrTiO3 (STO) substrate using PiezoForce Microscopy (PFM). The domain dependent electronic…
Size-driven transition of an antiferroelectric into a polar ferroelectric or ferrielectric state is a strongly debated issue from both experimental and theoretical perspectives. While critical thickness limits for such transitions have been…
We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial strain, ferroelectricity and magnetism in the perovskite…
The design of novel multiferroic ABO$_3$ perovskites is complicated by the presence of necessary magnetic cations and ubiquitous antiferrodistortive modes, both of which suppress polar distortions. Using first-principles simulations, we…