Table 1 Spin exchange parameters and Neel temperature of perovskite systems considered in this work.

From: Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

 

JO (meV)

JH (meV)

J3 (meV)

J4 (meV)

TN (K)

SrCrO2H (opt.)

23.95

3.26

−0.96

0.34

285

SrCrO2H (cubic)

29.69

1.27

−1.26

0.69

325

LaCrO3 (opt.)

8.88

–

–

0.38

137

LaCrO3 (cubic)

14.25

–

–

0.73

204

SrVO2H (opt.)

23.54

1.88

−0.71

0.17

255

SrFeO2H (opt.)

39.63

89.26

−4.42

4.22

950

SrFeO2H (cubic)

42.89

70.41

−3.89

−0.91

922

  1. In SrCrO2H, SrVO2H and SrFeO2H, the spin exchange paths JO, JH, J3 and J4 are defined in Fig. 1a. Positive (negative) values indicate that the spin exchange interactions are AFM (FM). The exchange parameters are effective by setting the spin magnitude to 1. In LaCrO3, JO is the average NN spin exchange parameter and J4 is the average NNN spin exchange parameter. “opt.” refers to the structure optimized by GGA + U calculations, while “cubic” refers to the cubic perovskite structure.
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