Influence of rotational instability on the polarization structure of SrTiO3

The k-space polarization structure and its strain response in SrTiO3 with rotational instability are studied using a combination of first-principles density functional calculations, modern theory of polarization, and analytic Wannier-function formulation. (1) As one outcome of this study, we rigorously prove-both numerically and analytically-that folding effect exists in polarization structure. (2) After eliminating the folding effect, we find that the polarization structure for SrTiO3 with rotational instability is still considerably different from that for non-rotational SrTiO3, revealing that polarization structure is sensitive to structure distortion of oxygen-octahedra rotation and promises to be an effective tool for studying material properties. (3) Furthermore, from polarization structure we determine the microscopic Wannier-function interactions in SrTiO3. These interactions are found to vary significantly with and without oxygen-octahedra rotation.Comment: 25 pages, 7 figure

Ultrathin films of ferroelectric solid solutions under residual depolarizing field

A first-principles-derived approach is developed to study the effects of uncompensated depolarizing electric fields on the properties of Pb(Zr,Ti)O$_3$ ultrathin films for different mechanical boundary conditions. A rich variety of ferroelectric phases and polarization patterns is found, depending on the interplay between strain and amount of screening of surface charges. Examples include triclinic phases, monoclinic states with in-plane and/or out-of-plane components of the polarization, homogeneous and inhomogeneous tetragonal states, as well as, peculiar laminar nanodomains.Comment: REVTeX, 7 pages, 2 figures, fig 2 in colo

The structure of electronic polarization and its strain dependence

The \phi(\kpp)\sim \kpp relation is called polarization structure. By density functional calculations, we study the polarization structure in ferroelectric perovskite PbTiO$_3$, revealing (1) the \kpp point that contributes most to the electronic polarization, (2) the magnitude of bandwidth, and (3) subtle curvature of polarization dispersion. We also investigate how polarization structure in PbTiO$_3$ is modified by compressive inplane strains. The bandwidth of polarization dispersion in PbTiO$_3$ is shown to exhibit an unusual decline, though the total polarization is enhanced. As another outcome of this study, we formulate an analytical scheme for the purpose of identifying what determine the polarization structure at arbitrary \kpp points by means of Wannier functions. We find that \phi(\kpp) is determined by two competing factors: one is the overlaps between neighboring Wannier functions within the plane {\it perpendicular} to the polarization direction, and the other is the localization length {\it parallel} to the polarization direction. Inplane strain increases the former while decreases the latter, causing interesting non-monotonous effects on polarization structure. Finally, polarization dispersion in another paradigm ferroelectric BaTiO$_3$ is discussed and compared with that of PbTiO$_3$.Comment: 5 Figure

Properties of Pb(Zr,Ti)O3_3 ultrathin films under stress-free and open-circuit electrical boundary conditions

A first-principles-based scheme is developed to simulate properties of (001) PbO-terminated Pb(Zr$_{1-x}$Ti$_{x}$)O$_3$ thin films that are under stress-free and open-circuit boundary conditions. Their low-temperature spontaneous polarization never vanishes down to the minimal thickness, and continuously rotates between the in-plane and directions when varying the Ti composition around x=0.50. Such rotation dramatically enhances piezoelectricity and dielectricity. Furthermore, the order of some phase transitions changes when going from bulk to thin films.Comment: 11 pages, 3 figure

Vortex-to-Polarization Phase Transformation Path in Pb(ZrTi)O3_3 Nanoparticles

Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study of vortex-to-polarization transformation in Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_3$ nanoparticles, caused by homogeneous electric fields normal to the vortex plane. The transformation is shown to (1) follow an unusual {\it macroscopic} path that is symmetry non-conforming and characterized by the occurrence of a previously unknown structure as the bridging phase; (2) lead to the discovery of a striking collective phenomenon, revealing how ferroelectric vortex is annihilated {\it microscopically}. Interactions underlying these behaviors are discussed

Exciton spin relaxation in single semiconductor quantum dots

We study the relaxation of the exciton spin (longitudinal relaxation time $T_{1}$) in single asymmetrical quantum dots due to an interplay of the short--range exchange interaction and acoustic phonon deformation. The calculated relaxation rates are found to depend strongly on the dot size, magnetic field and temperature. For typical quantum dots and temperatures below 100 K, the zero--magnetic field relaxation times are long compared to the exciton lifetime, yet they are strongly reduced in high magnetic fields. We discuss explicitly quantum dots based on (In,Ga)As and (Cd,Zn)Se semiconductor compounds.Comment: accepted for Phys. Rev.

BAF-Net: Bidirectional attention fusion network via CNN and transformers for the pepper leaf segmentation

The segmentation of pepper leaves from pepper images is of great significance for the accurate control of pepper leaf diseases. To address the issue, we propose a bidirectional attention fusion network combing the convolution neural network (CNN) and Swin Transformer, called BAF-Net, to segment the pepper leaf image. Specially, BAF-Net first uses a multi-scale fusion feature (MSFF) branch to extract the long-range dependencies by constructing the cascaded Swin Transformer-based and CNN-based block, which is based on the U-shape architecture. Then, it uses a full-scale feature fusion (FSFF) branch to enhance the boundary information and attain the detailed information. Finally, an adaptive bidirectional attention module is designed to bridge the relation of the MSFF and FSFF features. The results on four pepper leaf datasets demonstrated that our model obtains F1 scores of 96.75%, 91.10%, 97.34% and 94.42%, and IoU of 95.68%, 86.76%, 96.12% and 91.44%, respectively. Compared to the state-of-the-art models, the proposed model achieves better segmentation performance. The code will be available at the website: https://github.com/fangchj2002/BAF-Net