[Wien] About EFG

[Stefaan Cottenier]

:EFG, definitely. That is the physical property. The :VZZ label gives a quantity that is only part of the mathematical construction that leads to :EFG.

Stefaan


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Ashwani Kumar
Sent: Friday, November 15, 2019 12:19 PM
To: wien <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] About EFG

Thank you Dr. Cottenier for the reply. i request you to further enlighten my understanding.
I work in TDPAC Spectroscopy which gives HFI parameter from where EFG can be obtained. Now this EFG is given as : (4I*(2I-1)h-bar)*Wq/(eQ) =Vzz.
Should i look for the EFG from ":EFG " label or from ":Vzz" label to compliment the EFG value obtained from TDPAC spectroscopy.

Thanks,
A. Kumar
On Fri, Nov 15, 2019 at 1:01 PM Ashwani Kumar <ashwani.ism at gmail.com<mailto:ashwani.ism at gmail.com>> wrote:
 Hi,
       This is related to EFG value obtained during the SCF and Vzz calculated after EFG switch.
I could reproduce DFT results of Hafnia published in article https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206 by Alonso et al. but has some doubts related to EFG value to be reported.
Let't take calculation of unrelaxed structure of hafnia as an example from mentioned paper, i got EFG value at hafnia 12.01 x 10^21 V/m2 against 11.76 x 10^21 V/m2 reported in lieterature (mentioned as Vzz in literature ). Slight difference could be due to different k-mesh (k mesh value has no mention in the literature). But  after diagonalising EFG, Vzz=(2/Sqrt3)*V_20 comes out to be 9.8 x 10^21 V/m2 for my case. I m confused here. In the literature, diagonalization of EFG is not mention but EFG value reported as Vzz.
I request you to clarify my doubt that " is EFG obtained after SCF is Vzz".
thanks,
A. Kumar

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