[Wien] EFG: theory Vs experiment for a case

[Stefaan Cottenier]

Most EFG experiments measure the absolute value only, hence you usually do not know the experimental sign.

The meaning of the sign is the same as for any derivative: a negative Vzz means that d Ez/dz is negative: the value of the z-component of the electric field becomes *smaller* if you go along the positive z-axis.

Stefaan


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Ashwani Kumar
Sent: Friday, December 14, 2018 6:33 PM
To: wien <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] EFG: theory Vs experiment for a case

Hi,
  i have calculated EFG  the defect structure of crystalline system from experimental data from PAC spectroscopy. Then using WIEN2K (crystal structure--> supercell--> defect introduced), EFG is calculated.
Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x 10^21 V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k calculation shows negative value. is there any significance of the negative sign.

thanks,
A. Kumar
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