Charge localization in complex oxides: Classical and quantum mechanical concepts
Literature Information
In this contribution, we present a brief overview of the classical and quantum mechanical theory of charge localization in solids with application to the nonstoichiometric oxides SrFeO3−x and WO3−x. The cubic high-temperature phase of SrFeO3−x has been studied applying a Monte Carlo procedure with flexible classical charges. Oxygen vacancies exhibit a linear Fe(III)–vacancy–Fe(III) arrangement, a defect that can be described as a quadrupolaron considering its lowest nonvanishing multipole moment. This defect helps to rationalize the broad range of stability of the perovskite and the absence of polaron hopping. From a quantum mechanical perspective, we apply a nonperturbative molecular orbital approach to small polaron formation and hopping in WO3−x. A tight-binding Hamiltonian is extended by a nonretarded reaction field to account for the dielectric polarizability of the solid. The model can be solved self-consistently, leading to a localized excess charge distribution. The resulting energy barrier for polaron hopping and the impact of dynamic delocalization effects are discussed.
Related Literature
The deactivation mechanism of Pb on the Ce/TiO2 catalyst for the selective catalytic reduction of NOx with NH3: TPD and DRIFT studies
DOI: 10.1039/C6CP07271B
Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa
P. Modak, Ashok K. Verma
DOI: 10.1039/C6CP07805B
Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons
Hui Li, Wei Chen, Xiaopeng Shen, Jingwei Liu, Xuri Huang, Guangtao Yu
DOI: 10.1039/C6CP06717D
Correction: First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon
Marnik Bercx, Nasrin Sarmadian, Rolando Saniz, Bart Partoens, Dirk Lamoen
DOI: 10.1039/C7CP90033C
Conformational and electronic effects on the formation of anti cyclobutane pyrimidine dimers in G-quadruplex structures
Wook Lee, Spiridoula Matsika
DOI: 10.1039/C6CP05604K
Effects of the Hofmeister series of sodium salts on the solvent properties of water
L. A. Ferreira, V. N. Uversky, B. Y. Zaslavsky
DOI: 10.1039/C6CP08214A
Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides
Christel Gervais, Christian Brouder, Nicolas Trcera, Amélie Bordage, Cristina Coelho-Diogo, Pierre Florian, Aydar Rakhmatullin, Lorenzo Paulatto, Michele Lazzeri, Delphine Cabaret
DOI: 10.1039/C6CP08393E
Novel high-temperature ferroelectric domain morphology in PbTiO3 ultrathin films
Dorothy M. Duffy
DOI: 10.1039/C6CP08157F
Suitability of N-propanoic acid spiropyrans and spirooxazines for use as sensitizing dyes in dye-sensitized solar cells
Noah M. Johnson, Yuriy Y. Smolin, Daniel Hagaman, Masoud Soroush, Kenneth K. S. Lau, Hai-Feng Ji
DOI: 10.1039/C6CP07853B
A cationic naphthyl derivative defies the non-equilibrated excited rotamers principle
A. Cesaretti, B. Carlotti, F. Elisei, C. G. Fortuna, G. Consiglio, A. Spalletti
DOI: 10.1039/C6CP08311K
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
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.














