Composition dependent intrinsic defect structures in SrTiO3
Literature Information
Bin Liu, Valentino R. Cooper, Haixuan Xu, Haiyan Xiao
Intrinsic point defect complexes in SrTiO3 under different chemical conditions are studied using density functional theory. The Schottky defect complex consisting of nominally charged Sr, Ti and O vacancies is predicted to be the most stable defect structure in stoichiometric SrTiO3, with a relatively low formation energy of 1.64 eV per defect. In addition, the mechanisms of defect complex formation in nonstoichiometric SrTiO3 are investigated. Excess SrO leads to the formation of oxygen vacancies and a strontium–titanium antisite defect, while a strontium vacancy together with an oxygen vacancy and a titanium–strontium antisite defect are produced in an excess TiO2 environment. Since point defects, such as oxygen vacancies and cation antisite defects, are intimately related to the functionality of SrTiO3, these results provide guidelines for controlling the formation of intrinsic point defects and optimizing the functionality of SrTiO3 by controlling nonstoichiometric chemical compositions of SrO and TiO2 in experiments.
Related Literature
Structure elucidation of a novel family of mycolactonetoxins from the frog pathogen Mycobacterium sp. MU128FXT by mass spectrometry
Hui Hong, Tim Stinear, Paul Skelton, Jonathan B. Spencer, Peter F. Leadlay
DOI: 10.1039/B506835E
The synthesis of tris(perfluoroalkyl)phosphines
Makeba B. Murphy-Jolly, Lesley C. Lewis, Andrew J. M. Caffyn
DOI: 10.1039/B507752D
Analysis of key steps in the catalytic cross-coupling of alkyl electrophiles under Negishi-like conditions
Gavin D. Jones, Chris McFarland, Thomas J. Anderson, David A. Vicic
DOI: 10.1039/B504996B
Electrochemical detection of Arachis hypogaea (peanut) agglutinin binding to monovalent and clustered lactosyl motifs immobilized on a polypyrrole film
Chantal Gondran, Olivier Renaudet, Pascal Dumy, Hugues Driguez, Sébastien Fort, Serge Cosnier
DOI: 10.1039/B506699A
Enantiomerically pure P-chiral phosphinoselenoic chlorides: inversion of configuration at the P-chirogenic center in the synthesis and reaction of these substances
Tsutomu Kimura, Toshiaki Murai
DOI: 10.1039/B507755A
The synthesis of enantiomerically pure 4-substituted [2.2]paracyclophane derivatives by sulfoxide–metal exchange
Peter B. Hitchcock, Gareth J. Rowlands, Rakesh Parmar
DOI: 10.1039/B507394D
The vicinal F–C–C–F moiety as a tool for influencing peptide conformation
Martin Schüler, David O'Hagan, Alexandra M. Z. Slawin
DOI: 10.1039/B506010A
Simple and quick chemical aminoacylation of tRNA in cationic micellar solution under ultrasonic agitation
Naoto Hashimoto, Keiko Ninomiya, Takamasa Endo, Masahiko Sisido
DOI: 10.1039/B508194G
Enantioselective allylation of ketones catalyzed by chiral In(iii)-PYBOX complexes
Mei-Ling Hong, Shun-Jun Ji, Yong-Chua Teo
DOI: 10.1039/B507768K
Targeting of mixed sequence double-stranded DNA using pyrene-functionalized 2′-amino-α-l-LNA
Patrick J. Hrdlicka, T. Santhosh Kumar, Jesper Wengel
DOI: 10.1039/B506986F
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

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.










![2-Methylbenzo[h]quinoline structure 2-Methylbenzo[h]quinoline structure](https://static.chemtradehub.com/structs/605/605-88-9-ac43.webp)



