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 2

Calculated internal parameter (u), equilibrium lattice constants (a₀, c₀) in Å, and bulk modulus (B₀) in GPa, total energy difference ∆E₁ (∆E₁ = E_FM − E_NM) in meV/cell, ∆E₂ (∆E₂ = E_FM − E_AFM) in meV/cell between the nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) states of AgMY₂ (M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) using GGA.

Compounds	NM					FM		AFM					∆E1	∆E2
	u	a0	c0	B0	u	a0	c0	B0	u	a0	c0	B0
AgGaS2	0.284	5.73	11.46	60.79	0.28	5.85	11.7	59	0.28	5.74	11.4	60.5	—	—
Others	0.284^a	5.77^a	11.54^a	60.8^a	—	—	—	—	—	—	—	—	—	—
Exp	0.282^b	5.75^b	11.50^b	77.6^b	—	—	—	—	—	—	—	—	—	—
AgScS2	0.264	6.04	10.77	56.76	0.26	6.02	10.75	56	0.26	6.00	10.7	56.7	—	—
AgTiS2	0.278	5.85	10.44	69.07	0.28	5.83	10.42	68	0.28	5.81	10.4	68.9	4.0	−6.0
AgVS2	0.282	5.58	9.95	96.87	0.28	5.56	9.93	96	0.28	5.54	9.93	96.8	−5.4	−5.8
AgCrS2	0.298	5.50	9.81	96.51	0.30	5.48	9.79	96	0.30	5.46	9.75	96.4	−9.5	−4.8
AgMnS2	0.305	5.44	9.69	106.7	0.30	5.42	9.67	106	0.30	5.40	9.65	106	−7.66	−1.3
AgFeS2	0.310	5.40	9.63	111.7	0.31	5.38	9.61	117	0.31	5.36	9.60	117	−7.61	4.5
AgGaSe2	0.279	6.01	12.08	50.7	0.27	5.98	11.96	49	0.27	6.05	10.1	50.1	—	—
Others	0.279^a	6.05^a	12.08^a	50.7^a	—	—	—	—	—	—	—	—	—	—
Exp	0.272^b	5.98^b	11.96^b	63.8^b	—	—	—	—	—	—	—	—	—	—
AgScSe2	0.252	6.12	11.16	49.08	0.25	6.10	11.12	49	0.25	6.08	11.1	49.0	—	—
AgTiSe2	0.267	5.93	10.79	75.84	0.26	5.91	10.75	75	0.27	5.87	10.7	75.8	−6.7	−3.2
AgVSe2	0.287	5.77	10.44	60.31	0.28	5.75	10.42	60	0.28	5.73	10.4	60.2	−6.2	−5.4
AgCrSe2	0.297	5.64	10.20	71.64	0.29	5.62	10.18	71	0.29	5.60	10.1	71.6	−4.21	−6.34
AgMnSe2	0.306	5.86	10.66	51.21	0.30	5.84	10.64	51	0.30	5.82	10.6	51.1	−7.5	−19.7
AgFeSe2	0.309	5.68	10.28	98.32	0.31	5.66	10.26	98	0.31	5.64	10.2	98.2	−3.6	3.9

^aChen et al. [31], ^bShay and Wernick [29].