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

Table 2

Calculated internal parameter (u), equilibrium lattice constants (a₀, c₀) in Å, and bulk modulus (B₀) in GPa, total energy difference ΔE₁ (ΔE₁ = E_FM − E_NM) in meV/cell, ΔE₂ (ΔE₂ = E_FM − E_AFM) in meV/cell between the nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) states of CdAB₂ (M = Cr, Mn, Fe; B = P, As) using local spin density approximation (LSDA).

Compounds	NM				FM				AFM				ΔE1 (meV)	ΔE2 (meV)
	u	a0 (Å)	c0 (Å)	B0 (GPa)	u	a0 (Å)	c0 (Å)	B0 (GPa)	u	a0 (Å)	c0 (Å)	B0 (GPa)
CdGeP2	0.268	5.89	11.04	69.04	0.302	5.82	11.18	71.04	0.279	5.85	11.08	79.01	-	-
CdCrP2	0.304	5.43	10.78	112.6	0.302	5.76	10.88	78.35	0.303	5.41	10.76	98.34	−9.4	−9.4
CdMnP2	0.301	6.18	11.41	123.45	0.301	5.70	10.78	83.81	0.302	6.19	11.56	81.04	−4.1	−4.3
CdFeP2	0.306	5.42	11.29	144.78	0.303	5.56	10.50	114.8	0.307	5.48	11.31	101.96	−5.81	−6.16
CdGeAs2	0.301	5.98	10.98	61.77	0.302	5.92	11.21	56.56	0.304	5.91	11.01	58.04	–	–
CdCrAs2	0.301	5.74	10.84	97.81	0.301	5.97	11.29	56.03	0.304	5.72	10.78	92.30	−7.2	−6.2
CdMnAs2	0.303	5.56	11.04	91.09	0.303	5.79	10.94	83.85	0.304	5.35	10.96	89.78	−16.8	−4.8
CdFeAs2	0.301	5.42	11.13	86.94	0.307	5.77	10.91	82.05	0.306	5.41	11.11	88.60	−7.3	−9.48