<div>Well-beloved <span id="_user_Stefaan.Cottenier@fys.kuleuven.be">Stefaan Cottenier,</span></div>
<div><span> Thank you very much for your valuable and informative advice. Taking the 2*2*2 supercell of TiC as the example, would you like to give me some advice on how to substitute the original atoms of supercell according to the two different instances:(1)impurities that are closely packed into clusters, (2)impurities that are as homogeneously disitributed over the supercell as possible?
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<div><span> Besides, how about the substitution of original atoms when there are more than one type original atom (for example the Si atom in FeSi2) in the supercell? Thank you very much.</span></div>
<div><span> Best regards.</span></div>
<div><span> Sincerely yours,</span></div>
<div><span> Fei Tun<br></span><br><br> </div>
<div><span class="gmail_quote">2006/9/26, Stefaan Cottenier <<a href="mailto:Stefaan.Cottenier@fys.kuleuven.be">Stefaan.Cottenier@fys.kuleuven.be</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Jian Zhu wrote:<br><br>> Dear all wien2k users,<br>> Recently, when I perform the doping calculation, I encounter an
<br>> uncertain problem. I need your confirmation. When performing doping<br>> calculation, I construct a supercell firstly.Then one or several<br>> congeneric atoms are substituted by one impurity atom or several
<br>> impurity ones. Taking TiC as the example, there are two atoms in a TiC<br>> unit cell, i.e. one C atom and one Ti atom. There are 16 atoms in the<br>> supercell after a 2*2*2 supercell is created, i.e. 8 C atoms and 8 Ti
<br>> ones. Now, I am planing to substitute one C atom with one N atom. My<br>> problem is which C atom among 8 C atoms should be chosen to be<br>> substituted by one N atom? Any C atom is ok?<br><br>Yes. As there is only one type of C-atom in your original cell, it
<br>doesn't matter which one you replace in the supercell.<br><br>> Furthermore,when the number of atoms more than one in the supercell<br>> are chosen to be substituted by impurity atoms, how to choose the C<br>> atoms to be substituted by N atoms?
<br><br>That of course depends on the physics you want to study. Do you want<br>impurities that are closely packed into clusters, or rather impurities<br>that are as homogeneously disitributed over the cell as possible? Or
<br>something in between? The choice is up to you.<br><br>Stefaan<br><br><br>Disclaimer: <a href="http://www.kuleuven.be/cwis/email_disclaimer.htm">http://www.kuleuven.be/cwis/email_disclaimer.htm</a><br><br>_______________________________________________
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</a><br></blockquote></div><br><br clear="all"><br>-- <br>Scoool of Materials Science and Engineering<br>Central South University<br>Jian Zhu