5 research outputs found
The crucial importance of the t2g​--eg​ hybridization in transition metal oxides
- Author
- Publication venue
- 'American Physical Society (APS)'
- Publication date
- 02/10/2007
- Field of study
We studied the influence of the trigonal distortion of the regular octahedron
along the (111) direction, found in the CoO2​ layers. Under such a
distortion the t2g​ orbitals split into one a1g​ and two degenerated
eg′​ orbitals. We focused on the relative order of these orbitals.
Using quantum chemical calculations of embedded clusters at different levels of
theory, we analyzed the influence of the different effects not taken into
account in the crystalline field theory; that is metal-ligand hybridization,
long-range crystalline field, screening effects and orbital relaxation. We
found that none of them are responsible for the relative order of the t2g​
orbitals. In fact, the trigonal distortion allows a mixing of the t2g​ and
eg​ orbitals of the metallic atom. This hybridization is at the origin of the
a1g​--eg′​ relative order and of the incorrect prediction of the
crystalline field theory
Phase Relations in the System MgO-V2O3-VO2 at 1200oC
- Author
- Publication venue
- 'Wiley'
- Publication date
- Field of study
The condition of carbon blocks after service in a blast furnace
- Author
- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- Field of study
Anhang
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- A Cornillot
- A Danti
- A Hel’man
- A Hel’man
- A Kwiecinski
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- AK Fischer
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- AL Rotinyan
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- AN Nesmeyanov
- AN Nesmeyanov
- AN Nesmeyanov
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- AN Nesmeyanov
- AN Nesmeyanov
- AN Webb
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- Ciba Ltd. E. P. 649 988 (7. 2. 51), ref.
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- Ethyl Corp. E. P. 845 074 (17. 8. 60) ref.
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- LO Brockway
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- LS Meriwether
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- Mond Nickel Co. Ltd., F. P. 781 619 (18. 5. 35
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- W Manchot
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- W Reppe
- W Reppe
- W Reppe
- W Reppe
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- W Strohmeier
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- Publication venue
- 'Springer Science and Business Media LLC'
- Publication date
- 01/01/1966
- Field of study
Theoretical Study of the Intercalation of Li into TiO 2
- Author
- Abrahams S. C.
- Akimoto J.
- Andersen O. K.
- Aydinol M. K.
- Aydinol M. K.
- Benco
- Benco
- Benco
- Benco
- Burdett J. K.
- Burdett J. K.
- Campá J. A.
- Campá J. A.
- Cardoso L. P.
- Carlson T. A.
- Carr R.
- Cava J. R.
- Ceder G.
- Chieh C.
- Cox P. A.
- Descalaux J. P.
- Deschanvres A.
- Dudešek P.
- Dyer L. D.
- Fong C.
- Glassford K. M.
- Gou G. Y.
- Grunes L. A.
- Hoffmann R.
- Hoffmann R.
- Howard C. J.
- Hyde B. G.
- Koelling D. D.
- Kohn W.
- McCanny J. V.
- Meagher E. P.
- Miura M.
- Moshopoulou E.
- Nefedov V. I.
- Newman J. S.
- O'Keeffe
- O'Keeffe M.
- Ohzuku T.
- Perdew J. P.
- Picciotto L. A.
- Pistoia G.
- Pollert E.
- Restori R.
- Ruedorff W.
- Singh D.
- Thackeray M. M.
- Umrigar C.
- Wells A. F.
- Whangbo M. H.
- Publication venue
- 'American Chemical Society (ACS)'
- Publication date
- Field of study