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- From: ilyes.hamdi@fst.rnu.tn
- To: forum@abinit.org
- Subject: dielectric constant
- Date: Sat, 21 May 2005 14:32:21 +0200
Dear abinit users
I'm doing an RF-calculation on ZnSe in ZB structure. Comparison with
experimental data, shows an good agreement of the calculated phonons
frequencies in IBZ and of the Born-effective charge but the dielectric
constant is too large (7.52 compared to 6.3). However, the same calculation
on BN gives for the epsilon infinity an excellent agreement with experience
(4.54 compared to 4.50).
I have found in the litterature that this overestimation is in part due to
the so called band gap problem. (Phys. Rev B54, 11305 (1996).)
Is there another explanation for this discrepancy?, and why it works for some
compound and not for others.
- dielectric constant, ilyes . hamdi, 05/21/2005
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