"Neodymium ions as charge reservoir in NdNiO$_2$: from lack of long range order to electron-doping-induced antiferromagnetism"

Data used to plot the figures in the article xxx. The data was obtained as a result of numerical calculations using the Hartree-Fock method. The code for the calculation was developed by the authors of the publication. It is not provided here.

DATA FORMATS

fig1-fm.zip and fig1-afm.zip:

The former contains the results restricted Hartree-Fock caluclation with a FM instability, the latter wit han AFM instability.

Each data point is given by a pair of values: 1. value of \epsilon and 2. filling (see article)

3 files in each archive:

mf_E0_restricted: metadata for each data point, in particular the number of iterations necessary to converge to perscribed accuracy and energy after convergence.

mf_init_restricted: contains the lattice average values, chosen randomly for each data point, at the beginning of the self-consistent calculation. Format: 1. spin-up, 2. spin-down, 3. amplitude of the AFM spin modulation.

mf_end_restricted: contains the result of the self-consistent calculation for each data point. Format: 1. \epsilon, 2. filling, 3. average spin-up, 4. average spin-down, 5. the amplitude of the AFM spin modulation.

fig2...zip:

each data point given by a pair of values: 1. \epsilon and 2. filling (see article)

each data file is named 1-layers_xxx_mm0_epsiyyy_mf_zzz_....dat, where

xxx is the filling,

yyy is the value of \epsilon,

zzz=E0, init, end.

- if zzz=E0, the file is the metadata file for the given data point (xxx,yyy). In particular, it contains the number of iterations necessary to converge to perscribed accuracy and energy after convergence.

- if zzz=init, the file contains the initial values of Dd, Du, Im(Dm), Re(Dm) for each lattice site, where 

(Dd + Du)/U is the charge,

(Dd - Du)/U/2 = Sz,

- (Dm + Dm*)/U/2 = Sx,

-I(Dm-Dm*)/U/2 = Sy.

Sx, Sy, Sz are the spin operators and U is the Coulomb parameter (see article). D is shorthand for \Delta.

Format: 1. x coordinate of site, 2. y coordinate of site, 3. Dd, 4. Du, 5. Re(Dm), 6. Im(Dm).

- If zzz=end, the file contained the self-consistently determined values for the data point (xxx,yyy).

Format: the same as for zzz=init.