与费米液体理论预言相偏离的性质.ppt

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * With these theoretical tools and the computer power, today, we can calculate a lot of material properties, including, * * * * * * * * Coming closer to Hubbard... Evaluation of matrix elements with Wannier wave functions: Final Assumptions Now: only direct neighbor interactions, restriction to one band. Meaning of matrix elements t: single particle hopping U: Hubbard-U, describes onsite-Coulomb interaction V: Nearest-neighbor (density) interaction X: conditional hopping interaction The Hubbard Models simple Hubbard model extended Hubbard model and any combination of matrix elements... Mott-Hubbard transition, insulating (Mott) phase Case 1: Strong coupling, U/t >> 1: Mott insulatingstate for a half-filled system. The density of states (available states for adding or removing particle) consits of 2 “Hubbard bands” at E0 and E0+U. The system is insulating if Efermi is between the bands. This phase is antiferromagnetic, remember the Heisenberg term. Case 2: t/U>>1, weak coupling: Gap disappears, density of states unchanged to simple tight-binding; the Fermi energy now lies in the band middle and the system is metallic. This transition from insulating to metallic due to changes in U/t is called Mott-Hubbard transition. Mott-Hubbard transition, metallic phase Mott-Hubbard transition Some Examples... Let‘s look at the following case: 2D square lattice, the band we restrict to is half filled t, U ? 0 Antiferromagnetism for half-filling U/t>>1, strong coupling: Spin-spin interaction expected (direct exchange interaction, RKKY interaction, super-exchange interaction): virtual hopping is introduced, treated as perturbation. Calculation and operator relations yield as only dynamical part This is exactly the Heisenberg Hamiltonian for antiferromagnetic exchange coupling with coupl