Table 4 The calculated results of the average magnetic moment per magnetic atom 〈M〉, band gap, formation energy E_formation, and Curie temperature T_C for La(Fe_0.75D_0.25)O₃ and La(Fe_0.875D_0.125)O₃

Dopants	Properties	La(Fe_0.75D_0.25)O₃				La(Fe_0.875D_0.125)O₃				Experiments
		〈M〉	Gap	T_C	E_formation	〈M〉	Gap	T_C	E_formation
		(μ_B)	(eV)	(K)	(eV atom⁻¹)	(μ_B)	(eV)	(K)	(eV atom⁻¹)
	Sc	1.22	2.23	333	−2.90	0.61	2.32	508	−2.80
	Ti	0.99	1.32	286	−2.91	0.49	1.17	492	−2.81	Ref. ^40,53,54
	V	0.75	1.51	444	−2.84	0.61	0.12	349	−2.76
	Cr	0.50	2.06	555	−2.84	0.25	2.28	523	−2.78	Ref. ^49,50,51,52
3d	Mn	0.25	0.56	603	−2.71	0.13	0.98	540	−2.71
atoms	Co	0.25	1.48	555	−2.64	0.12	1.45	698	−2.68	Ref. ⁵⁹
doping	Ni	0.50	0.64	301	−2.59	0.49	0.40	492	−2.65	Ref. ⁴⁸
	Cu	0.75	0.54	317	−2.53	0.37	0.65	528	−2.62	Ref. ⁵⁶
	Zn	0.98	0.26	317	−2.61	0.49	0.00	413	−2.66	Ref. ^27,55
	Y	1.23	1.98	301	−2.90	0.61	2.26	492	−2.80
	Zr	0.98	1.23	254	−2.98	0.49	1.27	460	−2.84
	Nb	0.75	1.65	174	−2.96	0.38	0.00	397	−2.82
	Mo	0.55	0.62	365	−2.82	0.27	0.70	619	−2.76	Ref. ⁴⁷
4d	Tc	0.28	1.13	380	−2.81	0.14	0.00	444	−2.75
atoms	Ru	0.99	0.96	333	−2.72	0.49	1.07	524	−2.71
doping	Rh	1.23	1.30	333	−2.69	0.61	1.60	540	−2.70
	Pd	0.98	0.00	317	−2.57	0.49	0.56	528	−2.64
	Ag	0.75	0.34	270	−2.48	0.37	0.57	476	−2.60
	Cd	0.98	0.45	286	−2.56	0.49	0.00	413	−2.63

The formation energy E_formation of the host material LaFeO₃ is −2.71 eV atom⁻¹. Results here are obtained without Fe substrate.

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