In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B 56, 12 847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered insulators, this approach can be adapted to provide a natural definition of the local polarization associated with each layer, based on the locations of the nuclear charges and one-dimensional Wannier centers comprising each layer. Here, we use this approach to compute and analyze layer polarizations of ferroelectric perovskite superlattices, including changes in layer polarizations induced by sublattice displacements (i.e., layer-decomposed Born effective charges) and local symmetry breaking at the interfaces. The method provides a powerful tool for analyzing the polarization-related properties of complex layered oxide systems.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.97.107602 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Ferroelectricity with concomitant Coulomb screening in van der Waals heterostructures.
Nat Nanotechnol
January 2025
State Key Laboratory for Mesoscopic Physics, School of Physics, Peking University, Beijing, China.
Interfacial ferroelectricity emerges in non-centrosymmetric heterostructures consisting of non-polar van der Waals (vdW) layers. Ferroelectricity with concomitant Coulomb screening can switch topological currents or superconductivity and simulate synaptic response. So far, it has only been realized in bilayer graphene moiré superlattices, posing stringent requirements to constituent materials and twist angles.
View Article and Find Full Text PDFSeparation of polar and neutral lipids from mammalian cell lines by high-performance thin-layer chromatography.
J Chromatogr A
January 2025
Université Côte d'Azur, CNRS and Inserm, Institut de Pharmacologie Moléculaire et Cellulaire, UMR 7275, Sophia Antipolis, Valbonne, France.
The introduction of high-performance TLC (HPTLC) instrumentation that allows precise control of critical parameters has transformed the technique into an efficient and rapid tool for analyzing various metabolites, namely lipids. Although mass spectrometry (MS) has largely replaced lipid analysis techniques over recent decades due to its comprehensive lipidome profiling capabilities, it typically lacks the rapidity and simplicity of TLC. HPTLC remains advantageous due to its ease of use, simpler data interpretation, and compatibility with complementary techniques.
View Article and Find Full Text PDFProcyanidin-crosslinked gradient silk fibroin composite nanofiber scaffold with sandwich structure for rotator cuff repair.
Biomater Adv
January 2025
Department of Orthopaedic Surgery, Shanghai Sixth People's Hospital Affiliated to Shanghai Jiao Tong University School of Medicine, 600 Yishan Rd., Shanghai 200233, PR China. Electronic address:
Improving the regeneration of the tendon-bone interface (TBI) helps to decrease the risk of rotator cuff retears after repair surgeries. Unfortunately, the lack of inherent healing capacity of the TBI, insufficient mechanical properties, and abnormal and persistent inflammation during repair are the key factors leading to suboptimal healing of the rotator cuff. Therefore, a high-strength rotator cuff repair material capable of regulating the unbalanced immune response and enhancing the regeneration of the TBI is urgently needed.
View Article and Find Full Text PDFUnprecedented Ultraviolet Circularly Polarized Light-Dependent Anomalous Photovoltaics in Chiral Hybrid Perovskites.
Adv Sci (Weinh)
January 2025
State Key Laboratory of Structure Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P. R. China.
Circularly Polarized Light (CPL)-dependent anomalous photovoltaic effect (APVE), characterized by light helicity-manipulated steady photocurrent and above-bandgap photovoltage, has demonstrated significant potential in the fields of photoelectronic and photovoltaics. However, exploiting CPL-dependent APVE in chiral hybrid perovskites, a promising family with intrinsic chiroptical activity and non-centrosymmetric structure, remains challenging. Here, leveraging the flexible structural design of chiral alternating cations intercalation-type perovskites, CPL-dependent APV, for the first time, is achieved in chiral perovskites.
View Article and Find Full Text PDFAtomic-Level Stoichiometry Control of Ferroelectric HfZrO Thin Films by Understanding Molecular-Level Chemical Physical Reactions.
ACS Nano
January 2025
Department of Materials Science and Engineering, Incheon National University, Incheon 22012, Korea.
HfO-based thin films have garnered significant interest for integrating robust ferroelectricity into next-generation memory and logic chips, owing to their applicability with modern Si device technology. While numerous studies have focused on enhancing ferroelectric properties and understanding their fundamentals, the fabrication of ultrathin HfO-based ferroelectric films has seldom been reported. This study presents the concept of atomic-level stoichiometry control of ferroelectric HfZrO films by examining the molecular-level interactions of precursor molecules in the atomic layer deposition (ALD) process through theoretical calculations.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!