Defect processes in orthorhombic LnBaCo2O5.5 double perovskites

Literature Information

Publication Date 2011-07-18
DOI 10.1039/C1CP21471C
Impact Factor 3.676
Authors

I. D. Seymour, A. Chroneos, J. A. Kilner, R. W. Grimes


View Original

Abstract

Static atomistic simulations based on the Born model were used to investigate intrinsic defect processes in orthorhombic LnBaCo2O5.5 (Ln = Y, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, and Yb) double perovskites. It was found that Ln/Ba antisite disorder is the lowest energy defect reaction, with the large Ln cations giving rise to smaller antisite energies. On the oxygen sublattice the oxygen Frenkel disorder dominates and also decreases in energy with increasing Ln cation size. The lowest energy oxygen vacancy and interstitial positions are in the LnO0.5 and CoO2 layers respectively. Interestingly, the calculations indicate that oxygen vacancies cluster with Ba antisite defects (occupying Ln sites). This suggests that the transport of oxygen vacancies will be influenced not only by the oxygen Frenkel energy but also the antisite energy. We propose that PrBaCo2O5.5 most efficiently balances these two competing effects as it has an oxygen Frenkel energy of just 0.24 eV per defect combined with a high antisite energy (0.94 eV), which ensures that the A cation sublattice will remain more ordered.

Related Literature

Identification of molecular glues of the SLP76/14-3-3 protein–protein interaction

Martin Redhead, Marta Westwood, Seppe Leysen, Jeremy Davis, Christian Ottmann

2021-08-02 Research Article

DOI: 10.1039/D1MD00172H

Contents list

Front/Back Matter

DOI: 10.1039/D0CB90006K

Deglycase-activity oriented screening to identify DJ-1 inhibitors

Efrat Finkin-Groner, Yoshiyuki Fukase, Qingfei Zheng, Shan Sun, Mayako Michino, Robert W. Myers

2021-06-02 Research Article

DOI: 10.1039/D1MD00062D

Exploring the chemical space of 1,2,3-triazolyl triclosan analogs for discovery of new antileishmanial chemotherapeutic agents

Julia Fernández de Luco, Alejandro I. Recio-Balsells, Diego G. Ghiano, Ana Bortolotti, Juán Manuel Belardinelli, Nina Liu, Pascal Hoffmann, Christian Lherbet, Peter J. Tonge, Babu Tekwani

2020-11-05 Research Article

DOI: 10.1039/D0MD00291G

Aloe-emodin derived azoles as a new structural type of potential antibacterial agents: design, synthesis, and evaluation of the action on membrane, DNA, and MRSA DNA isomerase‡

Xin-Yuan Liang, Narsaiah Battini, Yan-Fei Sui, Mohammad Fawad Ansari, Lin-Ling Gan, Cheng-He Zhou

2021-03-03 Research Article

DOI: 10.1039/D0MD00429D

The development of HEC-866 and its analogues for the treatment of idiopathic pulmonary fibrosis

Runfeng Lin, Zheng Zhang, Shengtian Cao, Wen Yang, Yinglin Zuo, Xinye Yang, Jiancun Zhang, Juan Xu, Jing Li, Xiaojun Wang

2021-06-02 Research Article

DOI: 10.1039/D1MD00023C

Nanoscale, automated, high throughput synthesis and screening for the accelerated discovery of protein modifiers

Kai Gao, Shabnam Shaabani, Ruixue Xu, Tryfon Zarganes-Tzitzikas, Li Gao, Maryam Ahmadianmoghaddam, Matthew R. Groves, Alexander Dömling

2021-05-05 Research Article

DOI: 10.1039/D1MD00087J

Wheat pathogen Zymoseptoria tritici N-myristoyltransferase inhibitors: on-target antifungal activity and an unusual metabolic defense mechanism

Cory A. Ocasio, Benjamin Strutton, Jo Mattocks, Andrew J. Corran

2020-05-13 Paper

DOI: 10.1039/D0CB00020E

Elevated serum antibody responses to synthetic mycobacterial lipid antigens among UK farmers: an indication of exposure to environmental mycobacteria?

Alison Jones, Carys A. Davies, Samuel Fitch, Juma'a R. Al Dulayymi, James Gibbons, A. Prysor Williams, Mark S. Baird

2020-11-26 Research Article

DOI: 10.1039/D0MD00325E

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.