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Abstract

The effect of interorbital hopping on orbital selective Mottness in a two-band correlation system is investigated by using the dynamical mean-field theory with the Lanczos method as impurity solver. The phase diagrams of the two-orbital Hubbard model with non-local interorbital hopping ( t ₁₂) , where the orbital selective Mott phases (OSMP) region is expanded by the increasing of the interorbital hopping. We compare the results obtained by self-consistent relations of Bethe lattice and squate lattice based on DMFT procedure, and the general OSMP physics of Bethe lattice is consistent with that of the square lattice while the critical points of two kinds of lattices are different. We extend the method to the study of half-filled Ba ₂CuO _4–δmaterials. By comparing with the band structure obtained from the density functional theory (DFT), it is found that the isotropic inter-orbital hopping has a great influence on the bandstructure. The DFT bandstructure in DMFT is considered, and the phase diagram of the material is obtained. The half-filled Ba ₂CuO _4–δshould be orbital-selective Mott compound according to our results.

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Authors and contacts

Corresponding author:Song Yun,yunsong@bnu.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 11474023, 11774350)

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	on-site energy (ε)	1^sthopping (t)	2^ndhopping ($t^\prime$)	3^rdhopping ($t^{\prime\prime}$)
Orbital ${\rm{d}}_{x^2-y^2}$	–0.222	0.504	–0.067	0.130
Orbital ${\rm{d}}_{3 z^2-r^2}$	0.661	0.196	0.026	0.029
inter-orbital	0	–0.302	0	–0.051

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Vol. 71, Issue 14 - 2022-07-20

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