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<p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">Deark
Wien2k users,</font></p><p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1"><br></font></p>
<p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">I'm
trying to study the stability of the InN in different structure
phases and with vacancies. For this, I'm using the following
equation:</font></p>
<p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">Ef
~ [Et -n*(chemical Pot. Of In) – m*(chemical Pot.of N)]/(n+m)</font></p>
<p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">where:<br></font></p><p style="margin-bottom:0in;line-height:100%"><i><font style="font-size:8pt" size="1">Ef=
Free energy</font></i></p><i>
</i><p style="margin-bottom:0in;line-height:100%"><i><font style="font-size:8pt" size="1">Et=
Total energy (lattice energy) </font></i></p><i>
</i><p style="margin-bottom:0in;line-height:100%"><i><font style="font-size:8pt" size="1">n,m=
number of atoms</font></i></p>
<p style="margin-bottom:0in;line-height:100%"><b><font style="font-size:8pt" size="1">I
have a question regarding the total energy (lattice energy)
calculation for a InN with vacancy.</font></b><font style="font-size:8pt" size="1"><b> Would
it be Et = E – n*E[In] – m*E[N] + Ev? It's right? </b><br></font></p><p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">where:<br></font>
</p>
<p style="margin-bottom:0in;line-height:100%"> <i><font style="font-size:8pt" size="1">E=
total energy of pure InN from wien2k</font></i></p><i>
</i><p style="margin-bottom:0in;line-height:100%"> <i><font style="font-size:8pt" size="1">E[In],E[N]
= energy of isolated atom </font></i>
</p><i>
</i><p style="margin-bottom:0in;line-height:100%"> <i><font style="font-size:8pt" size="1">Ev
= formation energy of the vacancy</font></i></p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">Best
regards,</font></p>
<br>
<p style="margin-bottom:0in;line-height:100%"><font style="font-size:8pt" size="1">Yocefu
Hattori. </font></p>
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