Unveiling the Robust Struct-Electromagnetic Characteristics of CdAB₂ Chalcopyrite (A = Cr, Mn, Fe; B = P, As): A Comprehensive Ab-Initio Study

Table 4

Calculated heat of formation (ΔH) in eV and bond length in Å for CdAB₂ (M = Cr, Mn, Fe; B = P, As) compounds using local Spin Density Approximation (LSDA).

Compounds LSDA	NM			FM			AFM
	ΔH (eV)	Bond length (Å)		ΔH (eV)	Bond length (Å)		ΔH (eV)	Bond length (Å)
		Cd-Y	M-Y		Cd-Y	M-Y		Cd-Y	M-Y
CdGeP2	−34.13	2.63	2.63	−34.76	2.63	2.63	−34.98	2.61	2.61
CdCrP2	−34.97	2.36	2.25	−34.67	2.38	2.23	−34.69	2.40	2.36
CdMnP2	−42.46	2.22	2.11	−42.48	2.24	2.23	−42.51	2.26	2.15
CdFeP2	−57.83	2.15	2.22	−57.85	2.15	2.09	−57.87	2.17	2.24
CdGeAs2	−36.23	2.51	2.51	−35.47	2.48	2.48	−36.47	2.46	2.46
CdCrAs2	−36.82	2.43	2.32	−36.84	2.45	2.30	−36.87	2.47	2.32
CdMnAs2	−35.62	2.37	2.25	−35.64	2.39	2.23	−35.65	2.41	2.25
CdFeAs2	−31.08	2.22	2.33	−31.09	2.24	2.35	−31.12	2.26	2.47