原子轨道物理r.pptVIP

Orbital Physics in Transition Metal Oxides Wei-Cheng Lee Outline Background knowledge of transition metal oxides Modulation doping of Mott-Insulator-Mott-insulator heterostructure Orbital Physics d-Orbtials Cubic Perovskite AMO3 Hubbard Model Full electronic Hamiltonian: Considering only nearest-neighbor hopping and onsite Coulomb interaction on a lattice leads to Hubbard Model: Interesting Experiment Theoretical Explanation Dynamical Mean Field Theory (DMFT) Mott-Insulator-Mott-Insulator Heterostructure Types of Modulation Doping Hartree-Fock Results Thomas-Fermi Theory Thomas-Fermi relation: Paramagnetic State Summary Modulation doping induced by correlation gap occurs in this Mott-insulator-Mott-insulator heterostructure. Electron density distribution depends on both the Coulomb field and the on-site correlation. Reference: Wei-Cheng Lee and A.H. MacDonald, Phys. Rev. B 74, 075106 (2006) Details Neglected Full d-p Model First Step Including orbital degeneracy first. ‘First order’ lifting of the degeneracy caused by the crystal field. Example: CMR Materials Pseudospin representation for eg orbitals: Kugel-Khomskii spin-orbital model (neglecting Hund’s coupling): Order From Disorder Mechanism Mean Field Theory: Classical 3-d Neel order - energetically bad for orbital degrees of freedom. Solution - lower effective dimension spin order (increase Quantum fluctuations) to result in orbital ordering. t2g System Crystal field is large enough so that we just need to consider t2g orbitals: There is something about the hopping terms Inactive Axis Systems with t2g Orbital Degeneracy Pseudospin representation for t2g orbitals: Spin-Orbital Model for 3d1 t2g Systems Neglect the Hund’s Coupling and lattice distortion: Strong quantum fluctuations between spin and orbitals lead to complicated ground states ? Still not completely understood. GdFeO3-type Structure Details Matters Role of Oxygen Atoms LDA Results I – Hopping Matrix LDA Results II – Low Energy Eig