Half-Metallic Ferromagnetism in Chalcopyrite (AlGaMn)P₂ Alloys

Table 2

Substitution energies, magnetic moments, and total energy difference between FM and AFM states of Mn-doped AlGaP₂ with respect to the site of Mn dopant. Mn_0.5, Mn_1.0, Mn_1.5, and Mn_2.0 correspond to the concentration of 3.125, 6.25, 9.375, and 12.5% Mn, respectively.

Systems (Ga-rich Al-rich)	Substitution energy (meV)	Magnetic moment in FM/AFM (B/Mn)	Total energy difference (meV)
(Al3.5Mn0.5)GaP2	—	3.88/−3.88	−21.4
(Al3.0Mn1.0)GaP2	−282.2	3.84/−3.84	−38.1
(Al2.5Mn1.5)GaP2	—	3.80/−3.78	−173.6
(Al2.0Mn2.0)GaP2	—	3.72/−3.72	−252.5
Al(Ga3.5Mn0.5)P2	—	3.89/−3.89	−17.5
Al(Ga3.0Mn1.0)P2	−346.5	3.87/−3.87	−34.7
Al(Ga2.0Mn2.0)P2		3.73/−3.73	−244.3