Effective Hamiltonian for nickelate oxides Nd1-xSrxNiO2

Zhang，Hu1; Jin，Lipeng1; Wang，Shanmin1; Xi，Bin2; Shi，Xingqiang1; Ye，Fei1; Mei，Jia Wei1

2020-02-26

10.1103/PhysRevResearch.2.013214

Physical Review Research   影响因子和分区

2643-1564

We derive the effective single-band Hamiltonian in the flat NiO2 planes for nickelate compounds Nd1-xSrxNiO2. We implement the first-principles calculation to study electronic structures of nickelates using the Heyd-Scuseria-Ernzerhof hybrid density functional and derive a three-band Hubbard model for Ni-O pdσ bands of Ni+3dx2-y2 and O2-2px/y orbitals in the NiO2 planes. To obtain the effective one-band t-t′-J model Hamiltonian, we perform the exact diagonalization of the three-band Hubbard model for the Ni5O16 cluster and map the low-energy spectra onto the effective one-band models. We find that the undoped NiO2 plane is a Hubbard Mott insulator and the doped holes are primarily located on Ni sites. The physics of the NiO2 plane is a doped Mott insulator, described by the one-band t-t′-J model with t=265meV, t′=-21meV, and J=28.6meV. We also discuss the electronic structure for the self-doping effect and heavy fermion behavior of electron pockets of Nd3+5d character in Nd1-xSrxNiO2.

EI

英语

第一

20204309388534

Electronic structure ; Calculations ; Nickel oxide ; Hamiltonians ; Neodymium compounds ; Hubbard model ; Strontium compounds

Electric Insulating Materials:413.1 ; Inorganic Compounds:804.2 ; Mathematics:921 ; Electronic Structure of Solids:933.3

2-s2.0-85115036888

Scopus

1.Shenzhen Institute for Quantum Science and Engineering,Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
2.College of Physics Science and Technology,Yangzhou University,Yangzhou,225002,China

Zhang，Hu,Jin，Lipeng,Wang，Shanmin,et al. Effective Hamiltonian for nickelate oxides Nd1-xSrxNiO2[J]. Physical Review Research,2020,2(1).

Zhang，Hu.,Jin，Lipeng.,Wang，Shanmin.,Xi，Bin.,Shi，Xingqiang.,...&Mei，Jia Wei.(2020).Effective Hamiltonian for nickelate oxides Nd1-xSrxNiO2.Physical Review Research,2(1).

Zhang，Hu,et al."Effective Hamiltonian for nickelate oxides Nd1-xSrxNiO2".Physical Review Research 2.1(2020).