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

Table 5

Calculated half-metallic gap (E_HM) in eV, minority spin gap (E_g↓) in eV, partial, interstitial, and total magnetic moments in μ_B for CdAB₂ (M = Cr, Mn, Fe; B = P, As) compounds at their equilibrium volume using generalized gradient approximation (GGA) and local spin density approximation (LSDA).

Compounds	GGA							LSDA
	EHM (eV)	Eg↓ (eV)	Magnetic moments (μB)					EHM (eV)	Eg↓ (eV)	Magnetic moments (μB)
			Cd	M	Y	Int.	Total			Cd	M	Y	Int.	Total
CdCrP2	0.948	0.54	0.042	1.979	−0.132	0.655	2.00	0.405	0.42	0.032	1.479	−0.132	0.655	2.00
CdMnP2	0.880	0.40	0.043	2.54	−0.13	0.46	3.00	0.525	0.75	0.033	2.14	−0.13	0.46	3.00
CdFeP2			0.018	1.862	−0.022	0.26	2.49			0.010	1.462	−0.022	0.26	2.28
CdCrAs2	1.153	0.60	0.009	2.088	−0.056	0.153	2.00	0.424	0.93	0.006	1.888	−0.046	0.143	2.00
CdMnAs2	0.884	0.16	0.040	3.545	−0.074	0.163	3.00	0.696	0.86	0.020	3.145	−0.064	0.123	3.00
CdFeAs2			0.003	1.932	−0.031	0.079	2.83			0.001	1.932	−0.021	0.069	2.63

Note. The integer magnetic moment shows the characteristic of half-metallic ferromagnetism which is indicated in bold.