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

Table 2

Formation energy (Ry/atom) of GeTMS₃ in different space groups and magnetic phases.

Phase	Magnetic phase	(Ry/atom)
		GeScS3	GeFeS3	GeZnS3
221-Pm-3m	FM	-4.125642	-2.654974	0.383643371
	AFM	-4.129842	-0.790936	0.392199707
	NM	-4.925742	-0.794163	0.12258207
	Magnetic stable phase	NM	FM	NM
127-P4/mbm	FM	-4.936249	-2.657930	0.106964112
	AFM	-2.288956	-0.704256	0.370307583
	NM	-2.288955	-0.707653	-0.301571869
	Magnetic stable phase	FM	FM	NM
62-Pnma	FM	-1.938481	-2.646873	0.113675
	AFM	-0.878480	-0.644178	4.76367537
	NM	-4.951581	-0.663400	-0.350513
	Magnetic stable phase	NM	FM	NM