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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">Dear <SPAN style="mso-spacerun: yes"> </SPAN>all <SPAN style="mso-spacerun: yes"> </SPAN>Wein2K Users</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">We work on electronic structure of <?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:place>InN</st1:place> (III-V group of semiconductors).In literatures there are some different experimental values for energy gap for it.</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">As follows:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l1 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">1-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr>Eg =0.7ev </SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l1 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">2-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr>Eg =1.8ev </SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">In computational point of view people have got values like:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">1-“emprical pseudopotential calculation” Eg = 2ev </FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">2-“first – principles treatment in the local density approximation” <SPAN style="mso-spacerun: yes"> </SPAN>Eg = 1.3ev </FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l1 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">3-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr>“ortogonalized linear-combination of atomic orbitals(OLCAO)” <SPAN style="mso-spacerun: yes"> </SPAN>Eg = 1.02ev</SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l1 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">4-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr>“Linear muffintin-orbitals (LMTO)” <SPAN style="mso-spacerun: yes"> </SPAN>Eg = 0.26ev </SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l1 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">5-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr>“full-potential linear muffin-tin orbital (FLMTO)” <SPAN style="mso-spacerun: yes"> </SPAN>Eg = -0.26ev </SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p><FONT face="Times New Roman"> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">First of all we used LDA and GGA(96) approximations leading to:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l0 level1 lfo2; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">1-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr>Eg = 0.16 ev (for LDA)</SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 18pt 0pt 0cm; DIRECTION: ltr; TEXT-INDENT: -18pt; unicode-bidi: embed; TEXT-ALIGN: left; mso-list: l0 level1 lfo2; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN style="mso-bidi-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore">2-<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN dir=ltr><SPAN style="mso-spacerun: yes"> </SPAN>Eg = 0.17ev (for GGA)</SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">Which are far from<SPAN style="mso-spacerun: yes"> </SPAN>experimental values for this reason I used “Engle&Vosko” approximation </FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">for obtaining energy gap choosing 25 in {case.in0 file}.We obtain “Eg = 0.29975ev” (with <SPAN style="mso-spacerun: yes"> </SPAN>RMT In=1.85 A and RMT N=1.75 A).</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">As the value of Eg show still there is a discussion for ” Eg” value.</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">Would you kindly tell me which approximation is suitable for III-V compunds semiconductors specially <st1:place>InN</st1:place>?</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">As for as know changing the RMT values (whit no error ) in any run(by Engle&Vosko approximation) would not effect in “Eg” values.But I got several values for “Eg” by choosing different values for RMT as follow:</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>1-<SPAN style="mso-spacerun: yes"> </SPAN>RMT In = 1.85 A</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>RMT<SPAN style="mso-spacerun: yes"> </SPAN>N = 1.75 A<SPAN style="mso-spacerun: yes"> </SPAN>, ” Eg = 0.29975ev”</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><o:p><FONT face="Times New Roman"> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">2-RMT In = 2 A</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>RMT N = 1.7 A , <SPAN style="mso-spacerun: yes"> </SPAN>“Eg = 0.33221ev”</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><o:p><FONT face="Times New Roman"> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">3-RMT In = 2.2 A</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>RMT N = 1.7 A , <SPAN style="mso-spacerun: yes"> </SPAN>“Eg = 0.32423ev”</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><o:p><FONT face="Times New Roman"> </FONT></o:p></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman">Can you please tell me why we have got different values of Eg for various RMT ?</FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman"></FONT> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman"> thankyou -Arash bouchani.</FONT></P></DIV><p><hr SIZE=1>
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