<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
span.E-mailStijl18
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri",sans-serif;
mso-fareast-language:EN-US;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 70.85pt 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="NL-BE" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">: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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt">
<div>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="NL">From:</span></b><span lang="NL"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Ashwani Kumar<br>
<b>Sent:</b> Friday, November 15, 2019 12:19 PM<br>
<b>To:</b> wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] About EFG<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<div>
<div>
<p class="MsoNormal">Thank you Dr. Cottenier for the reply. i request you to further enlighten my understanding.
<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">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.
<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Should i look for the EFG from ":EFG " label or from ":Vzz" label to compliment the EFG value obtained from TDPAC spectroscopy.
<o:p></o:p></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p class="MsoNormal">Thanks, <o:p></o:p></p>
</div>
<p class="MsoNormal">A. Kumar<o:p></o:p></p>
<div>
<div>
<div>
<div>
<div>
<p class="MsoNormal">On Fri, Nov 15, 2019 at 1:01 PM Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com">ashwani.ism@gmail.com</a>> wrote:<o:p></o:p></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<div>
<div>
<div>
<p class="MsoNormal"> Hi,<o:p></o:p></p>
</div>
<p class="MsoNormal"> This is related to EFG value obtained during the SCF and Vzz calculated after EFG switch.
<br>
I could reproduce DFT results of Hafnia published in article <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206" target="_blank">
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206</a> by Alonso et al. but has some doubts related to EFG value to be reported.
<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">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. <o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt">I request you to clarify my doubt that " is EFG obtained after SCF is Vzz".<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">thanks, <o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt">A. Kumar<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>