LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive
cells, 16 formula units = 112 atoms
With x=0.01 = 1/100 = 1,200 atoms
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LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to
calculate due to its large size.
A larger doping would require a smaller supercell
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At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of
super cell.
Thanks
Sundare
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