| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A Comparative Investigation on the JT Effect in Triangular Compounds of NaMnO2, NaNiO2 and NaTiO2 |
| OUYANG Sheng-De, QUAN Ya-Min, LIU Da-Yong, ZOU Liang-Jian**
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Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031
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| Cite this article: |
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OUYANG Sheng-De, QUAN Ya-Min, LIU Da-Yong et al 2011 Chin. Phys. Lett. 28 067102 |
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Abstract We present a study on the Jahn–Teller (JT) distortions of the TiO6, NiO6 and MnO6 complexes in NaTiO2, NaNiO2 and NaMnO2 triangular compounds with a C2/m structure. The JT vibronic normal modes are found to be Q3, Q'4 and Q6 by the group symmetry on the C2/m structure. The magnitude of the normal coordinates (Q3, Q'4, Q6) and the structural parameters of distorted octahedra MO6 (M=Ti, Ni, Mn) are obtained and in good agreement with experimental data. The energy level splitting of 3d orbitals and the highest occupied molecular orbital (HOMO) character in the MO6 complex are also calculated in accordance with the JT distortions. These results provide a first insight into the groundstate and magnetic properties of distorted triangular compounds AMO2.
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| Keywords:
71.70.Ej
71.70.Ch
63.20.Kd
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Received: 21 December 2010
Published: 29 May 2011
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| PACS: |
71.70.Ej
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(Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)
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71.70.Ch
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(Crystal and ligand fields)
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63.20.kd
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(Phonon-electron interactions)
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