Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Ferroelectricity in halide perovskites currently represents a crucial issue, as it may have an important role for the enhancement of solar cells efficiency. Simulations of ferroelectric properties based on density functional theory are conceptually more demanding compared with "conventional" inorganic ferroelectrics due to the presence of both organic and inorganic components in the same compound. Here we present a detailed study focused on the prototypical CH3NH3PbI3 perovskite. By using density functional theory combined with symmetry mode analysis, we disentangle the contributions of the methylammonium cations and the role of the inorganic framework, therefore suggesting possible routes to enhance the polarization in this compound. Our estimate of the polarization for the tetragonal phase at low temperature is ∼4.42 μC/cm(2), which is substantially lower than that of traditional perovskite oxides.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.5b00542 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Oxidized high-density lipoprotein associates with cardiometabolic dysfunction in coronary artery disease and acute coronary syndrome.
J Intern Med
September 2025
Department of Cellular and Translational Physiology, Institute of Physiology, Ruhr University Bochum, Bochum, Germany.
Background: High-density lipoprotein (HDL) function, rather than its concentration, plays a crucial role in the development of coronary artery disease (CAD). Diminished HDL antioxidant properties, indicated by elevated oxidized HDL (nHDL) and diminished paraoxonase-1 (PON-1) activity, may contribute to vascular dysfunction and inflammation. Data on these associations in CAD patients, including acute coronary syndrome (ACS), remain limited.
View Article and Find Full Text PDFBlood capillary geometry helps to explain the link between genome size and metabolic rates.
Biol Lett
September 2025
Department of Science, Roma Tre University, Rome, Italy.
In the past decades, several authors have investigated the possibility that genome size is correlated with metabolic rates, obtaining conflicting results. The main biological explanation among the supporters of this correlation was related to the nucleotypic effect of the genome size, which, determining the cellular volume and hence the surface area-to-volume ratio, influences cellular metabolism. In the present study, I tested a different hypothesis: genome size, influencing red blood cell (RBC) volume, is correlated with capillary density and diameter.
View Article and Find Full Text PDFDesign strategies for energy-harvesting photovoltaics in diverse environments.
iScience
September 2025
Energy Conversion Research Center, Electrical Materials Research Division, Korea Electrotechnology Research Institute, Changwon, Gyeongsangnam-do 51543, Republic of Korea.
Indoor photovoltaics (IPVs) are small and not optimized for versatile environments, making them environmentally sensitive. To expand the application of energy-harvesting photovoltaics, overcoming the current problems and mismatch loss is important. In this study, we found that IPVs are sensitive to changes in current density under low illuminance, and we introduced a protocol to reveal the modules resulting in the smallest standard deviation using current maps.
View Article and Find Full Text PDFHigh-Pressure X‑ray Diffraction Study of Scheelite-Type Perrhenates.
J Phys Chem C Nanomater Interfaces
September 2025
Departamento de Física Aplicada - Instituto de Ciencia de Materiales, Matter at High Pressure (MALTA) Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr Moliner 50, 46100 Burjassot, Valencia Spain.
The effects of pressure on the crystal structure of scheelite-type perrhenates were studied using synchrotron powder X-ray diffraction and density-functional theory. At ambient conditions, the studied materials AgReO, KReO, and RbReO, exhibit a tetragonal scheelite-type crystal structure described by space group 4/. Under compression, a transition from scheelite-to-M'-fergusonite (space group 2/) was observed at 1.
View Article and Find Full Text PDFDensity Functional Theory Study of Iron-Oxygen Divacancies in Magnetite (FeO) and Hematite (FeO).
J Phys Chem C Nanomater Interfaces
September 2025
Department of Materials Science and Engineering, University of California, Berkeley, California 94720, United States.
Density functional theory (DFT) calculations are employed to investigate the formation energies, charge redistribution, and binding energies of iron-oxygen divacancies in magnetite (FeO) and hematite (FeO). For magnetite, we focus on the low-temperature phase to explore variations with local environments. Building on previous DFT calculations of the variations in formation energies for oxygen vacancies with local charge and spin order in magnetite, we extend this analysis to include octahedral iron vacancies before analyzing the iron-oxygen divacancies.
View Article and Find Full Text PDF