Theory of the Antiferroorbital Ordering Due to the Cooperative Jahn–Teller Effect

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概要

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• The antiferroorbital ordering, i.e., the antiparallel ordering of electronic orbitals, in compounds is studied theoretically on the basis of the cooperative Jahn–Teller (JT) effect by use of a static approximation. The Hamiltonian consists of the JT coupling to all distortion modes and the higher order terms, i.e., the anharmonic lattice energy and the second-order JT coupling. By taking account of the crystal symmetry, the theory can determine uniquely the equilibrium antiferroorbital state accompanied by the JT distortions. It is found that the transition of the antiferroorbital phase can become of the first order for large higher order terms. The properties of the elastic softening in the antiferroorbital state are clarified and compared with those in the ferroorbital state. The theory explains successfully the antiferrodistortion and the ferrodistortion coexisting in MnF3 and KCuF3.

• Physical Society of Japanの論文
• 2001-08-15

著者

• Kataoka Mitsuo

  Department Of Material Research Graduate School Of Iwaki Meisei University

• Kataoka Mitsuo

  Department of Material Research, Graduate School of Iwaki Meisei University,

関連論文

• A-Type Antiferrospin Ordering under the Antiferroorbital Order in Perovskite-Type Compounds (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
• Origin of the Antiferroorbital Ordering in LaMnO_3 and Other Related Compounds (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
• A Theory of the Cooperative Jahn-Teller Effect : Crystal Distortions in Cu_Ni_xCr_2O_4 and Fe_Ni_xCr_2O_4
• Theory of the Antiferroorbital Ordering Due to the Cooperative Jahn–Teller Effect

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