<i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub>

<i>Ab Initio</i> Study of the Mechanism of Proton Migration in Perovskite LaScO<sub>3</sub>

The mechanism of proton motion in a LaScO<sub>3</sub> perovskite crystal was studied by ab initio molecular dynamics. The calculations were performed at different temperatures, locations, and initial velocity of the proton. Different magnitudes and directions of the external electric fie...

Full description

Bibliographic Details
Main Authors:	Alexander Y. Galashev, Dmitriy S. Pavlov, Yuri P. Zaikov, Oksana R. Rakhmanova
Format:	Article
Language:	English
Published:	MDPI AG 2022-05-01
Series:	Applied Sciences
Subjects:	electric field molecular dynamics perovskite polaron proton
Online Access:	https://www.mdpi.com/2076-3417/12/11/5302

Similar Items

Syntheses and Characterization of Novel Perovskite-Type LaScO<sub>3</sub>-Based Lithium Ionic Conductors
by: Guowei Zhao, et al.
Published: (2021-01-01)

Polarons in perovskite solar cells: effects on photovoltaic performance and stability
by: Hui Zhang, et al.
Published: (2023-01-01)

Novel Protonic Conductor SrLa<sub>2</sub>Sc<sub>2</sub>O<sub>7</sub> with Layered Structure for Electrochemical Devices
by: Nataliia Tarasova, et al.
Published: (2022-12-01)

Polaronic States and Superconductivity in WO<sub>3-x</sub>
by: Ekhard K. H. Salje
Published: (2020-05-01)

Polaron Vibronic Progression Shapes the Optical Response of 2D Perovskites
by: Mateusz Dyksik, et al.
Published: (2024-02-01)

Crystal Structure, Electrical Conductivity and Hydration of the Novel Oxygen-Deficient Perovskite La<sub>2</sub>ScZnO<sub>5.5</sub>, Doped with MgO and CaO
by: Ksenia Belova, et al.
Published: (2022-01-01)

Proton and Oxygen-Ion Conductivities of Hexagonal Perovskite Ba<sub>5</sub>In<sub>2</sub>Al<sub>2</sub>ZrO<sub>13</sub>
by: Roman Andreev, et al.
Published: (2022-06-01)

Promoted Performance of Layered Perovskite PrBaFe<sub>2</sub>O<sub>5+δ</sub> Cathode for Protonic Ceramic Fuel Cells by Zn Doping
by: Birkneh Sirak Teketel, et al.
Published: (2022-04-01)

The Role of Polaronic States on the Spin Dynamics in Solution‐Processed Two‐Dimensional Layered Perovskite with Different Layer Thickness
by: Mu‐Sen Song, et al.
Published: (2023-09-01)

Anomalous Ca Content Dependence of Dielectric Properties of Charge-Ordered Pr<sub>1−<i>x</i></sub>Ca<i><sub>x</sub></i>MnO<sub>3</sub> as a Signature of Charge-Ordered Phase Modulation
by: Ankit Kumar Singh, et al.
Published: (2022-10-01)

Unconventional Transport Properties of Reduced Tungsten Oxide WO<sub>2.9</sub>
by: Alexander Shengelaya, et al.
Published: (2020-10-01)

Oxygen Ion and Proton Transport in Alkali-Earth Doped Layered Perovskites Based on BaLa<sub>2</sub>In<sub>2</sub>O<sub>7</sub>
by: Nataliia Tarasova, et al.
Published: (2022-10-01)

Evaluation of High-Temperature Hydrogen Sensors Based on BaCe<sub>0.6</sub>Zr<sub>0.3</sub>Y<sub>0.1</sub>O<sub>3-α</sub> and Sr(Ce<sub>0.9</sub>Zr<sub>0.1</sub>)<sub>0.95</sub>Yb<sub>0.05</sub>O<sub>3-α</sub> Perovskites for Industrial Applications
by: Antonio Hinojo, et al.
Published: (2020-12-01)

Protonated Forms of Layered Perovskite-Like Titanate NaNdTiO<sub>4</sub>: Neutron and X-ray Diffraction Structural Analysis
by: Oleg I. Silyukov, et al.
Published: (2021-07-01)

<i>Cost-efficient</i>, Effect of Low-Quality PbI<sub>2</sub> Purification to Enhance Performances of Perovskite Quantum Dots and Perovskite Solar Cells
by: ChaeHyun Lee, et al.
Published: (2021-01-01)

Structural, Electronic, Elastic, and Optical Properties of Cubic BaLiX<sub>3</sub> (X = F, Cl, Br, or I) Perovskites: An <i>Ab-initio</i> DFT Study
by: Redi Kristian Pingak, et al.
Published: (2023-05-01)

Novel Proton-Conducting Layered Perovskites Based on BaLa<sub>2</sub>In<sub>2</sub>O<sub>7</sub> Produced by Cationic Co-Doping
by: Nataliia Tarasova, et al.
Published: (2023-03-01)

Comparing between steady-state excitonic transitions and ultrafast polaronic photoexcitations in layered perovskites: the role of electron–phonon interaction
by: Yan Pingyuan, et al.
Published: (2023-04-01)

Transport Properties of Intergrowth Structures Ba<sub>5</sub>In<sub>2</sub>Al<sub>2</sub>ZrO<sub>13</sub> and Ba<sub>7</sub>In<sub>6</sub>Al<sub>2</sub>O<sub>19</sub>
by: Roman Andreev, et al.
Published: (2023-03-01)

Proton Transport in the Gadolinium-Doped Layered Perovskite BaLaInO<sub>4</sub>
by: Nataliia Tarasova, et al.
Published: (2022-10-01)

Polarons and bipolarons /
by: 399012 Alexandrov, A. S., et al.
Published: (1995)

Exploring Epitaxial Structures for Electrically Pumped Perovskite Lasers: A Study of CsPb(Br,I)<sub>3</sub> Based on the <i>Ab Initio</i> Bethe–Salpeter Equation
by: Małgorzata Wierzbowska, et al.
Published: (2024-01-01)

Proton Irradiation on Halide Perovskites: Numerical Calculations
by: Alexandra V. Rasmetyeva, et al.
Published: (2023-12-01)

Y and La Doping in CaMnO3 Compounds: Effects of Dopant Identity and Amount on Charge Transport Kinetics
by: Amram Azulay, et al.
Published: (2024-02-01)

Co-Solvent Controllable Engineering of MA<sub>0.5</sub>FA<sub>0.5</sub>Pb<sub>0.8</sub>Sn<sub>0.2</sub>I<sub>3</sub> Lead–Tin Mixed Perovskites for Inverted Perovskite Solar Cells with Improved Stability
by: Lung-Chien Chen, et al.
Published: (2020-05-01)

Performance Enhancement of Three-Dimensional MAPbI<sub>3</sub> Perovskite Solar Cells by Doping Perovskite Films with CsPbX<sub>3</sub> Quantum Dots
by: Ming-Chen Tsai, et al.
Published: (2024-03-01)

Intrachain exciton dynamics in conjugated polymer chains in solution
by: Barford, W, et al.
Published: (2015)

Polarons /
by: Emin, D. (David)
Published: (2013)

Fluorine Anion-Doped Ba<sub>0.6</sub>Sr<sub>0.4</sub>Co<sub>0.7</sub>Fe<sub>0.2</sub>Nb<sub>0.1</sub>O<sub>3-δ</sub> as a Promising Cathode for Protonic Ceramic Fuel Cells
by: Yang Liu, et al.
Published: (2023-04-01)

Polaron-assisted nonadiabatic dynamics in protonated TiO2 with surface water molecule
by: Zhongfei Xu, et al.
Published: (2023-10-01)

Tendencies in ABO<sub>3</sub> Perovskite and SrF<sub>2</sub>, BaF<sub>2</sub> and CaF<sub>2</sub> Bulk and Surface <i>F</i>-Center Ab Initio Computations at High Symmetry Cubic Structure
by: Roberts I. Eglitis, et al.
Published: (2021-10-01)

Crystal structures and photoluminescence characteristics of cesium lead bromide perovskite nanoplatelets depending on the antisolvent and ligand used in their syntheses
by: Valdi Rizki Yandri, et al.
Published: (2024-01-01)

Planar Perovskite Solar Cells Using Perovskite CsPbI<sub>3</sub> Quantum Dots as Efficient Hole Transporting Layers
by: Tsair-Chun Liang, et al.
Published: (2022-12-01)

Ab Initio Theoretical Study of DyScO<sub>3</sub> at High Pressure
by: Enrique Zanardi, et al.
Published: (2023-01-01)

<sup>1</sup>H NMR Study of the HCa<sub>2</sub>Nb<sub>3</sub>O<sub>10</sub> Photocatalyst with Different Hydration Levels
by: Marina G. Shelyapina, et al.
Published: (2021-09-01)

Laser-Induced Thermal Annealing of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Perovskite Microwires
by: Xiaoming Chen, et al.
Published: (2021-01-01)

Towards High Performance: Solution-Processed Perovskite Solar Cells with Cu-Doped CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>
by: Abdul Kareem Kalathil Soopy, et al.
Published: (2024-01-01)

Ab initio study of fundamental properties of XInO3 (X = K, Rb, Cs) perovskites
by: Bayhan Ülkü
Published: (2023-01-01)

Simulating Proton Radiation Tolerance of Perovskite Solar Cells for Space Applications
by: Dang-Thuan Nguyen, et al.
Published: (2023-12-01)

The Influence of Argon Plasma on Organic Perovskite MAPbI<sub>3</sub> Film Doped with Inorganic Perovskite CsPbI<sub>3</sub> Quantum Dots (QDs)
by: Shui-Yang Lien, et al.
Published: (2022-06-01)