Table 1 Key quantities of the different relaxed ground states

From: Complete phase diagram of rare-earth nickelates from first-principles

R

ΔE(E − AFM)

ΔE(S − AFM)

ΔE(T − AFM)

gap (eV)

Pr

−266

−393

−384

0.49

Nd

−172

−290

−282

0.50

Sm

−71

−139

−145

0.54

Eu

−35

−82

−92

0.56

Gd

−15

−51

−34

0.55

Tb

−9

−33

−13

0.58

Dy

−6

−10

13

0.59

Y

−4

−20

3

0.61

  1. Computed energy differences ΔE (in meV per 80-atom unit cell) between the complex AFM and FM solutions and electronic band gap of the identified ground state
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