Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2



Document title: Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2
Journal: Brazilian journal of physics
Database: PERIÓDICA
System number: 000330194
ISSN: 0103-9733
Authors: 1
Institutions: 1Jiangsu University of Science and Technology, Department of Physics, Zhangjiagang. China
Year:
Season: Sep
Volumen: 40
Number: 3
Pages: 344-47
Country: Brasil
Language: Inglés
Document type: Artículo
Approach: Experimental
English abstract The electron paramagnetic resonance(EPR) parameters g-factors gi(i = x,y,z) and the hyperfine structure constants Ai for the substitutional Mo5+ in rutile are theoretically studied from the perturbation formulas of these parameters for a d1 ion in a rhombically compressed octahedron. On the basis of the studies, The oxygen octahedron around Mo5+ is found to transform from the original elongation on the host Ti4+ site to compression in the impurity center due to the Jahn-Teller effect. The calculated EPR parameters based on the above local structure in this work are in good agreement with the experimental data
Disciplines: Física y astronomía
Keyword: Física,
Física de materia condensada,
Física de partículas y campos cuánticos,
Resonancia paramagnética electrónica,
Cristales,
Giros,
Mo5+,
Rutilo
Keyword: Physics and astronomy,
Condensed matter physics,
Particle physics and quantum fields,
Physics,
Electron paramagnetic resonance,
Crystal field,
Spin hamiltonians,
Mo5+,
Rutile(TiO2)
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