Date of Completion
Field of Study
Doctor of Philosophy
In order to understand various local phenomena related to electronic phase separation discovered recently in strongly correlated materials, quantum cluster methods are applied to a theoretical model, i.e., Hubbard model, which has successfully predicted basic properties of strongly correlated systems. Our calculations are performed at two levels: exact calculations based on the isolated small clusters via exact diagonalization and approximate calculations applied to large lattices using the variational cluster approximation (VCA).
We first study phase separation instabilities with the formation of a pairing gap in the two-dimensional Hubbard model for 8-site Betts clusters. The exact diagonalization method is applied to extract exact ground and excited states of the Hubbard model. The results show that the electronic states with one hole off half filling are unstable and they energetically prefer creating the spatial phase separation. The effect of next nearest hopping is also discussed in this part.
We studied the variation of the pairing when the out-of-plane correlation is present by adding an interacting apical site above the two-dimensional cluster plane. The calculations indicate that the out-of-plane correlation can be detrimental to the in-plane pairing effect. When it is not too strong to destroy electron pairs on the plane, the modulation of the apical site can drive the pairing gap to show a sinusoidal variation which is consistent with recent experimental discoveries.
Variational cluster approximation is introduced to explore local properties of larger lattices. The local nematic state is studied in the square lattice using this method, which indicates that it is possible that the electronic states can locally break the C4 symmetry (90o$ rotational symmetry) to form a pattern where the electronic properties, such as charge and spin correlations, are different in x and y directions.
The spatial phase separation in the square and honeycomb lattices is also investigated by the variational cluster approximation. The study shows that Coulomb interaction and lattice geometry are both crucial for electronic phase separation. We propose that electronic phase separation is the result of an instability of the Fermi surface at the boundary of the first Brillouin zone of antiferromagnetic states.
Fang, Kun, "Studies of Electronic Inhomogeneities in Strongly Correlated Systems Using Quantum Cluster Methods" (2014). Doctoral Dissertations. 542.