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

Table 1

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 generalized gradient approximation (GGA).

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	0.279	6.326	11.88	79.04	0.279	6.326	11.88	79.04	0.279	6.326	11.88	79.04	–	–
Others	0.283^a	5.740^a	10.77^a
CdCrP2	0.303	5.84	11.05	76.03	0.302	5.86	11.07	55.34	0.301	5.89	11.05	61.09	−1.3	−6.8
CdMnP2	0.308	5.67	10.73	78.12	0.285	5.69	10.76	70.52	0.302	5.71	10.78	75.65	−9.6	−5.3
CdFeP2	0.301	5.62	10.56	95.01	0.300	5.60	10.58	95.08	0.308	5.62	10.60	93.28	−8.6	−5.5
CdGeAs2	0.280	6.12	11.31	65.37	0.280	6.12	11.31	59.56	0.280	6.12	11.31	59.04	–	–
Others	0.278^a	5.94^a	11.216^a
CdCrAs2	0.307	6.04	11.35	64.46	0.306	6.02	11.37	55.73	0.305	6.04	11.35	59.04	−2.66	−2.49
CdMnAs2	0.304	5.93	11.18	69.50	0.303	5.91	11.16	66.66	0.301	5.93	11.18	63.78	−9.51	−1.87
CdFeAs2	0.302	5.89	11.11	79.75	0.301	5.87	11.09	65.89	0.308	5.89	11.08	78.77	−5.63	−5.94

^aThorpe & Pamplin (1968).