Unlocking the Magnetic and Half-Metallic Properties of AMY₂ (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications

Table 4

Calculated half-metallic gap (E_HM) in eV, minority spin gap (E_g↓) in eV, partial, interstitial, and total and magnetic moments in μ_B for CuMY₂ and AgMY₂ (M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) compounds at their equilibrium volume using GGA.

Compounds	GGA							Compounds	GGA
	EHM	Eg↓	Magnetic moment						EHM	Eg↓	Magnetic moment
			Cu	M	Y	Int	Total				Ag	M	Y	Int	Total
CuTiS2	1.259	0.346	−0.018	0.735	−0.03	0.677	1.00	AgTiS2	2.028	0.42	0.003	0.544	−0.008	0.54	1.00
CuVS2	1.205	0.323	−0.042	1.692	−0.06	0.926	2.00	AgVS2	2.020	0.12	−0.007	1.563	−0.027	0.95	2.00
CuCrS2	1.325	0.551	−0.075	2.729	−0.1	1.057	3.00	AgCrS2	1.548	0.45	0.015	2.456	−0.024	1.06	3.00
CuMnS2	0.987	0.350	−0.076	3.584	−0.03	1.086	4.00	AgMnS2	1.680	0.46	0.014	3.345	0.018	1.09	4.00
CuFeS2	—	—	0.045	2.678	0.069	0.867	0	AgFeS2	—	—	−0.320	1.356	−1.014	1.17	0
CuTiSe2	1.088	0.017	−0.028	0.774	−0.04	0.66	1.00	AgTiSe2	1.662	0.48	0.00	0.674	−0.020	0.71	1.00
CuVSe2	0.934	0.713	−0.06	1.758	−0.07	0.941	2.00	AgVSe2	1.696	0.24	−0.033	1.662	−0.051	0.72	2.00
CuCrSe2	1.496; 1.35^a	0.667; 0.65^a	−0.103; −0.097^a	2.833; 2.903^a	−0.11; −0.16^a	0.978; 0.853^a	3.00; 3.00^a	AgCrSe2	1.593	0.50	−0.04	2.649	−0.066	0.88	3.00
CuMnSe2	1.224	0.533	−0.051	3.674	−0.05	1.070	4.00	AgMnSe2	1.284	0.16	−0.019	3.437	−0.006	0.53	4.00
CuFeSe2	—	—	−0.456	3.471	−0.39	−1.95	0	AgFeSe2	—	—	−0.012	1.384	−1.93	−1.16	0

^aYu et al. [30].