Crystal Structure and Wannier Tight-binding model for "arXiv:2501.06875 Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures"

Files of structure and tight-binding model for the preprint by Changming Yue et al.,

"Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures".

Link https://arxiv.org/abs/2501.06875

(1) the structure file "POSCAR" of the half-UC ultra-thin film of La3Ni2O7. 

(2) the tight-binding model with all the long-rang hopping intergrals "wannier90_hr.dat" obtained from wannier90.

The orbital sequence is 

#1 Ni1 dz2 

#2 Ni1 dx2-y2

#3 Ni2 dz2 

#4 Ni2 dxy-y2

where Ni1 and Ni2 are located at 

Ni#1   0.50000   0.50000   0.38858

Ni#2   0.50000   0.50000   0.49558

in the unit-cell (POSCAR). 

wannier90_hr.dat_symmetrized is the one symmetrized version using the space group P4/mmm (p4/mm in 2D).

(3) the output of wannier90  "wannier90.wout" which contain the spread of each orbitals (\AA^2)

  WF centre and spread    1  (  1.877200,  1.877200, 15.390567 )     3.64258592

  WF centre and spread    2  (  1.877200,  1.877200, 15.525674 )     2.98650982

  WF centre and spread    3  (  1.877200,  1.877200, 19.975428 )     3.64249558

  WF centre and spread    4  (  1.877200,  1.877200, 19.840291 )     2.98624407

  Sum of centres and spreads (  7.508800,  7.508800, 70.731960 )    13.25783539

(4) The screened Coulomb interaction tensor Uijkl "UJ_cRPA.txt" obtained from cRPA.

Contact: yuecm@sustech.edu.cn