Results 101 to 110 of about 20,019 (258)

Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos Structural and electronic properties of PbTio3: density functional theory applied to periodic models

Química Nova, 2005
Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3.
Sérgio Ricardo de Lázaro, Elson Longo, Armando Beltran, Júlio Ricardo Sambrano   +3 more
doaj   +1 more source

Atomic‐Level Ionic Displacement Polarization Enhanced Piezocatalytic Hydrogen Evolution in Covalent Organic Frameworks

Advanced Functional Materials, Volume 36, Issue 34, 27 April 2026.
Two isomorphic COFs were synthesized and compared, including an amphoteric COF (SQ‐TAPT) and a neutral COF (PDA‐TAPT). The ionic bonds in SQ‐TAPT introduce more Born effective charges, thereby enhancing its ionic displacement polarization. Experimental and theoretical calculations demonstrated that SQ‐TAPT exhibited higher polarity and stronger ...
Ge Yan, Xiaodong Sun, Kailai Zhang, Shuai Zhang, Haijun Hu, Hui Li, Zhenglong Li, Hongwei Huang, Liqun Ye, Jiyang Li, Yunling Liu, Hongge Pan, Tianyi Ma   +12 more
wiley   +1 more source

Electrically driven octahedral rotations in SrTiO3 and PbTiO3

, 2012
We investigate the oxygen octahedral rotations that occur in two perovskites, SrTiO3 and PbTiO3, as a function of applied three-dimensional electric displacement field, allowing us to map out the phase diagram of rotations in both the paraelectric and ...
Hong, Jiawang, Vanderbilt, David
core   +1 more source

Optimization of seed layer of PbTiO3/PbZr0.3Ti0.7O3/PbTiO3 sandwich structure ferroelectric thin film

Acta Physica Sinica, 2008
The PT/PZT/PT and PZT thin films were prepared by sol-gel method. Different Pb content (x) (x=0, 005, 010, 015, 020) were added in excess to the PT precursor to optimize PT seed layer. The XRD and AFM results show that the crystalline phase and microstructure of the films were greatly affected by the excess Pb content (x) in PT layers.
null Wang Long-Hai, null Yu Jun, null Wang Yun-Bo, null Gao Jun-Xiong, null Zhao Su-Ling   +4 more
openaire   +1 more source

Polarization rotation associated critical phenomena in epitaxial PbTiO3 thin films near room temperature

AIP Advances, 2016
Strain-driven and temperature-driven monoclinic-orthorhombic phase transition in epitaxial PbTiO3 exhibit similar behavior under electric field, i.e., polarization discontinuity is reduced at the first-order ferroelectric-ferroelectric transition whose ...
Wenhui Ma
doaj   +1 more source

High sensitivity of 17O NMR to p-d hybridization in transition metal perovskites: first principles calculations of large anisotropic chemical shielding

, 2009
A first principles embedded cluster approach is used to calculate O chemical shielding tensors, sigma, in prototypical transition metal oxide ABO_3 perovskite crystals. Our principal findings are 1) a large anisotropy of sigma between deshielded sigma_x ~
Cohen M. H., Daniel L. Pechkis, Eric J. Walter, Henry Krakauer, Madelung O., Rabe K. M., Schildkamp W.   +6 more
core   +1 more source

Synergistically boosting charge separation and surface activity for efficient solar-powered cathodic metal protection

Carbon Neutrality
The escalating global energy demand has spurred the emergence of diverse solar-powered systems. As a typical example, photocathodic protection (PCP) is a promising technology to prevent metal corrosion via a “solar-electric-chemical” energy conversion ...
Hui Xie, Guangyao Nie, Yuchen Fang, Weihua Li, Shihe Yang, Fa-Qian Liu, Zheng Xing   +6 more
doaj   +1 more source

Manipulating topological transformations of polar structures through real-time observation of the dynamic polarization evolution

Nature Communications, 2019
Direct observation of the dynamic evolution of polar domain structures at atomic level remains challenging. Here, the authors report the observation of real-time topological transformations of polar structures in PbTiO3/SrTiO3 multilayers.
K. Du, M. Zhang, C. Dai, Z. N. Zhou, Y. W. Xie, Z. H. Ren, H. Tian, L. Q. Chen, Gustaaf Van Tendeloo, Z. Zhang   +9 more
doaj   +1 more source

First-principles study of epitaxial strain in perovskites

, 2005
Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides:
D. Vanderbilt, David Vanderbilt, J. B. Neaton, J. S. Speck, Karin M. Rabe, M. E. Lines, Oswaldo Diéguez   +6 more
core   +1 more source

Comportamento térmico do PbTiO3 modificado por terras raras Thermal behavior of rare earth modified PbTiO3

Cerâmica, 2005
Titanatos de chumbo dopados com itérbio e ítrio, PYbT e PYT foram preparados pelo método Pechini. Os materiais obtidos foram calcinados sobre fluxo de oxigênio em diferentes temperaturas e investigados utilizando-se as técnicas de difração de raios X ...
F. C. D. Lemos, E. Longo, D. M. A. Melo, A. O. Silva, F. J. S. Lima, J. E. C. Silva   +5 more
doaj   +1 more source