SALC: O_p at GAMMA [0.0, 0.0, 0.0]

Structure

Compound	La3Ni2O7
Space group	I4/mmm (#139)
Orbitals	O_p
k point	GAMMA [0.0, 0.0, 0.0] (primitive)
k point	GAMMA [0.0, 0.0, 0.0] (conventional)
Display cell	conventional (I centring), 1 x 1 x 1 cells
Bonds	Ni–O ≤ 3 Å
Basis form	real coefficients

Irreps of SALC

2.0 [GM1+(1)] + 1.0 [GM2+(1)] + 3.0 [GM3-(1)] + 1.0 [GM4-(1)] + 3.0 [GM5+(2)] + 4.0 [GM5-(2)]

SALC basis (click to show)

Mode	Irrep	Comp.
1	GM1+(1)	1
2	GM1+(1)	1
3	GM3-(1)	1
4	GM3-(1)	1
5	GM3-(1)	1
6	GM5+(2)	1
6	GM5+(2)	2
7	GM5+(2)	1
7	GM5+(2)	2
8	GM5+(2)	1
8	GM5+(2)	2
9	GM5-(2)	1
9	GM5-(2)	2
10	GM5-(2)	1
10	GM5-(2)	2
11	GM5-(2)	1
11	GM5-(2)	2
12	GM5-(2)	1
12	GM5-(2)	2
13	GM2+(1)	1
14	GM4-(1)	1

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If you use CrystOD in your research, please cite: H. Koiso and Y. Mochizuki et al., Phys. Rev. B 110, 064104 (2024).