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
Hollow microspherical carbazole-based conjugated polymers by photoinduced step-growth polymerization
Tugba Celiker, Ali Suerkan, Sinem Altinisik, Mert Akgun, Sermet Koyuncu
DOI: 10.1039/D1PY00822F
Modeling ultrasound-induced molecular weight decrease of polymers with multiple scissile azo-mechanophores
Mathieu A. Ayer, Cheyenne H. Liu, Christoph Weder
DOI: 10.1039/D1PY00420D
Improved enantioselectivity in thiol–ene photopolymerization of sulphur-containing polymers with circularly polarized luminescence
Chen-Lu He, Zeyu Feng, Yan Li, Manman Zhou, Liyang Zhao, Sizhen Shan, Mengqiao Wang, Xin Chen, Xi-Sheng Wang, Gang Zou
DOI: 10.1039/D1PY00082A
A quinine-based quaternized polymer: a potent scaffold with bactericidal properties without resistance
Huan-Huan Ding, Mu-Han Zhao, Le Zhai, Jian-Bin Zhen, Le-Yun Sun, Jia-Zhu Chigan, Cheng Chen, Jia-Qi Li, Han Gao, Ke-Wu Yang
DOI: 10.1039/D0PY01751E
The self-assembly of single chain Janus nanoparticles from azobenzene-containing block copolymers and reversible photoinduced morphology transitions
Wei Wen
DOI: 10.1039/D1PY00223F
Helical polymer self-assembly and chiral nanostructure formation
Randall A. Scanga, James F. Reuther
DOI: 10.1039/D0PY01558J
Impact of side reactions on molar mass distribution, unsaturation level and branching density in solution free radical polymerization of n-butyl acrylate under well-defined lab-scale reactor conditions
Mariya Edeleva, Yoshi W. Marien, Paul H. M. Van Steenberge
DOI: 10.1039/D1PY00151E
Biobased polymers derived from itaconic acid bearing clickable groups with potent antibacterial activity and negligible hemolytic activity
A. Funes, R. Cuervo-Rodríguez
DOI: 10.1039/D1PY00098E
Morphological modulation of azobenzene-containing tubular polymersomes
Lishan Li, Yiwen Li, Shuyuan Wang, Liandong Ye, Wei Zhang, Nianchen Zhou, Zhengbiao Zhang, Xiulin Zhu
DOI: 10.1039/D1PY00099C
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.











![4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure](https://static.chemtradehub.com/structs/120/120928-09-8-d3db.webp)


![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)