【摘 要】
：
Lattice,magnetic and orbital structures in KCuF3 are self-consistently determined by our cluster self-consistentfield approach based on a spin-orbital-lattice H
【机 构】
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Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences,
论文部分内容阅读
Lattice,magnetic and orbital structures in KCuF3 are self-consistently determined by our cluster self-consistentfield approach based on a spin-orbital-lattice Hamiltonian.Two stable structures are obtained and found to be de-generate,which confirms the presence of the coexistent phases observed experimentally.We clearly show that due tothe inherent frustration,the ground state of the system only with the superexchange interaction is degenerate;whilethe Jahn-Teller distortion,especially the anharmonic effect,stabilizes the orbital ordered phase at about 23%in the-x2-y2 or bit and at 77% in the 322-r2 orbit.Meanwhile the magnetic moment of Cu is considerably reduced to 0.56μB,and magnetic coupling strengths are highly anisotropic,Jz/Jxy≈18.These resets are in good agreement with theexperiments,implying that the anharmonic Jahn-Teller effect plays an essential role in stabilising the orbital orderedground state of KCuF3.
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