Electronic Structure and Room Temperature of 2D Dilute Magnetic Semiconductors in Bilayer MoS₂-Doped Mn

Table 3

The calculated magnetic energy and magnetic moment for BL MoS₂-doped Mn.

Supercell	Distance (d)	Impurity ()	(eV)
3 × 3 × 1	Single	5.55		1.00
>>	N	11.11	−0.192	2.13
>>	NN	11.11	−0.232	2.000
>>	NNN	11.11	−0.13046	1.83
>>	updn(do)	11.11	−0.0085	2.00
>>	updn(d1)	11.11	−0.0033	2.000
4 × 4 × 1	Single	3.125		1.02
>>	N	6.25	−0.2137	2.03
>>	NN	6.25	−0.169	2.00
>>	NNN	6.25	−0.08217	2.06
>>	updn(do)	6.25	−0.006	2.00
>>	updn(d1)	6.25	−0.0025	2.00
5 × 5 × 1	N	4.00	−0.166	2.46