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 3

Calculated energy band gap (E_g) in eV, heat of formation (∆H) in eV, and bond length in Å for the stable magnetic state of CuMY₂ and AgMY₂ (M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) compounds using GGA.

Compounds (GGA)	FM			Compounds (GGA)	FM
	ΔH	Bond length			ΔH	Bond length
		Cu─Y	M─Y			Ag─Y	M─Y
CuTiS2	−45.01	2.25	2.15	AgTiS2	−34.29	2.55	2.34
CuVS2	−68.39	2.27	2.18	AgVS2	−36.13	2.56	2.26
CuCrS2	−70.42	2.30	2.22	AgCrS2	−34.36	2.57	2.19
CuMnS2	−71.84	2.21	2.14	AgMnS2	−44.51	2.58	2.16
CuFeS2	−23.75 (AFM)	2.26 (AFM)	2.32 (AFM)	AgFeS2	−43.41 (AFM)	2.57 (AFM)	2.56 (AFM)
CuTiSe2	−39.31	2.42	2.38	AgTiSe2	−55.52	2.46	2.36
CuVSe2	−38.18	2.40	2.32	AgVSe2	−51.25	2.23	2.18
CuCrSe2	−38.77	2.37	2.28	AgCrSe2	−27.66	2.21	2.10
CuMnSe2	−39.44	2.29	2.13	AgMnSe2	−54.41	2.16	2.05
CuFeSe2	−40.10 (AFM)	2.26 (AFM)	2.35 (AFM)	AgFeSe2	−32.08 (AFM)	2.11 (AFM)	2.15 (AFM)