Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS₃(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study

Table 4

Magnetic moments (μB/formula unit) of GeTMS₃ in different phases.

Structure	Phase	TM	Ge	S	Interstitial	(μB/F.U)	(μB/F.U) using
GeScS3	221-Pm-3m	NM					—
	127-P4/mbm	-0.06216	0.00004	0.00038; 0.17056	-0.88881	1.694	—
	62-Pnma	NM					—
GeFeS3	221-Pm-3m	2.80437	0.02407	0.25796	0.51649	4.071	4.059
	127-P4/mbm	3.10764	0.02080	0.11812; 0.04393	0.53229	3.601	3.51
	62-Pnma	3.52372	0.00493	0.07068; 0.07312	1.25095	4.001	4.007
GeZnS3	NM						—