Table 2 Formation energy for excess Li atom at different sites, obtained by DFT calculations36.

From: Li(Cd,Mn)P: a new cadmium based diluted ferromagnetic semiconductor with independent spin & charge doping

LiCdP with excess Li

Formation energy (Li-rich and Cd-rich limit)

Formation energy (Li-rich and P-rich limit)

Interstitial Li (supercell Li28Cd27P27)

2.13 eV

2.13 eV

Li at Cd site and Cd is removed (supercell Li28Cd26P27)

0.22 eV

−1.14 eV

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