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First-principles study of orbital ordering in cubic fluoride KCrF_3

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Chinese Physics B 2014年第3期23卷 514-517页

作者：明星熊良斌徐火希杜菲王春忠陈岗 College of Physics and Electronic Information Huanggang Normal University College of Physics State Key Laboratory of Superhard Materials Jilin University

Comprehensive first-principles calculations are performed to provide insight into the intriguing physical properties of the ternary cubic fluoride KCrF3. The electronic structures exhibit a prominent dependence on the effective local Coulomb interaction parameter Ueff. The ground state of the cubic phase is a ferromagnetic （FM） half-metal with Ueff equal to 0, 2, and 4 eV, whereas the insulating A-type antiferromagnetic （A-AFM） state with concomitant homogeneous orbital ordering is more robust than the FM state for Ueff exceeding 4 eV. We propose that the origin of the orbital ordering is purely electronic when the cooperative Jahn-Teller distortions are absent in cubic KCrF3.

关键词： electron density of states band structure orbital ordering first-principles calculations

Tuning charge and orbital ordering in DyNiO_(3) by biaxial strain

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Chinese Physics B 2021年第11期30卷 509-514页

作者：姜丽桐金奎娟任文宁杨国桢 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808China

The first-principles calculations were used to explore the tunable electronic structure in DyNiO_(3)(DNO)under the effects of the biaxial compressive and tensile strains.We explored how the biaxial strain tunes the orbital hybridization and influences the charge and orbital ordering states.We found that breathing mode and Jahn–Teller distortion play a primary role in charge ordering state and orbital ordering state,respectively.Additionally,the calculated results revealed that the biaxial strain has the ability to manipulate the phase competition between the two states.A phase transition point has been found under tensile train.If the biaxial train is larger than the point,the system favors orbital ordering state.If the strain is smaller than the point,the system is in charge ordering state favorably.

关键词： charge ordering orbital ordering Jahn-Teller distortion biaxial strain

Physics picture from neutron scattering study on Fe-based superconductors

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Chinese Physics B 2013年第8期22卷 90-97页

作者：鲍威 Department of Physics Renmin University of China

Neutron scattering, with its ability to measure the crystal structure, the magnetic order, and the structural and magnetic excitations, plays an active role in investigating various families of Fe-based high-Tc superconductors. Three different types of antiferromagnetic orders have been discovered in the Fe plane, but two of them cannot be explained by the spin-density-wave （SDW） mechanism of nesting Fermi surfaces. Noticing the close relation between antiferromagnetic order and lattice distortion in orbital ordering from previous studies on manganites and other oxides, we have advocated orbital ordering as the underlying common mechanism for the structural and antiferromagnetic transitions in the 1111, 122, and 11 parent compounds. We observe the coexistence of antiferromagnetic order and superconductivity in the （Ba,K）Fe2As2 system, when its phase separation is generally accepted. Optimal Tc is proposed to be controlled by the local FeAs4 tetrahedron from our investigation on the 1111 materials. The Bloch phase coherence of the Fermi liquid is found crucial to the occurrence of bulk superconductivity in iron chalcogenides of both the 11 and the 245 families. Iron chalcogenides carry a larger staggered magnetic moment （〉 2 tB/Fe） than that in iron pnictides （〈 1 .B/Fe） in the antiferromagnetic order. Normal state magnetic excitations in the 11 superconductor are of the itinerant nature while in the 245 superconductor the spin-waves of localized moments. The observation of superconducting resonance peak provides a crucial piece of information in current deliberation of the pairing symmetry in Fe-based superconductors.

关键词： orbital ordering antiferromagnetic order excitations structural transition

Effects of anharmonic lattice distortion on orbital and magnetic orderings in KCuF_3

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Chinese Physics B 2009年第10期18卷 4497-4505页

作者：刘大勇陈东猛邹良剑 Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Graduate School of the Chinese Academy of Sciences College of Physics Science and Technology China University of Petroleum

Lattice, magnetic and orbital structures in KCuF3 are self-consistently determined by our cluster self-consistent field approach based on a spin-orbital-lattice Hamiltonian. Two stable structures are obtained and found to be degenerate, which confirms the presence of the coexistent phases observed experimentally. We clearly show that due to the inherent frustration, the ground state of the system only with the superexchange interaction is degenerate; while the Jahn-Teller distortion, especially the anharmonic effect, stabilizes the orbital ordered phase at about 23% in the x2-y2 orbit and at 77% in the 3z2-r2 orbit. Meanwhile the magnetic moment of Cu is considerably reduced to 0.56μB, and magnetic coupling strengths are highly anisotropic, Jx/Jxy ≈ 18. These results are in good agreement with the experiments, implying that the anharmonic Jahn-Teller effect plays an essential role in stabilising the orbital ordered ground state of KCuF3.

关键词： orbital ordering KCuF3 Jahn Teller effect anharmonic lattice distortion