Makov-Payne correction

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lexa · #1 Post by **lexa** » Tue Mar 22, 2011 9:40 am

Hi all,

Can anyone pls tell me what are the units of L in the Makov-Payne correction for charged defects (q^2*a/2eL)

q=charge
a=madelung const
e= dielectric const
L= supercell dimension

are we to use L expressed in angstroms or what?

thanks,
lexa

lexa · #2 Post by **lexa** » Thu Mar 24, 2011 1:29 pm

any suggestions pls??
thanks!!

zhxd1028 · #3 Post by **zhxd1028** » Fri Mar 25, 2011 8:09 am

I think it is likely expressed in m (meters)

lexa · #4 Post by **lexa** » Fri Mar 25, 2011 10:18 am

Thanks zhxd1028, but I think L expressed in meters wont make any sense. I think its either in nanometers, angstroms or somthing on that scale!!

alirezaa66 · #5 Post by **alirezaa66** » Tue Jun 04, 2013 10:14 pm

In that equation everything is in atomic unit. If L is in Angstrom and q is just the number of charges and the whole thing is multiplied by 14.39952, it gives Ec in eV

Ec(eV)= 14.39952 * a*q^2/2eL(A)