Dear sir,<div>i have not get any comments on my previous mail. So, forwarding the same for your reference.</div><div><br></div><div>regards,</div><div><br></div><div>venkatesh.<br><br><div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">venkatesh chandragiri</b> <span dir="ltr"><<a href="mailto:venkyphysicsiitm@gmail.com">venkyphysicsiitm@gmail.com</a>></span><br>Date: Sun, Jun 30, 2013 at 12:22 AM<br>Subject: Re: [Wien] band structure dependence on symmetry and complex calculation<br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br><br><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin:0em;font-family:courier,'courier new',monospace;word-wrap:break-word">
Dear Xavier and Blaha,</pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin:0em;font-family:courier,'courier new',monospace;word-wrap:break-word"><br></pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin:0em;font-family:courier,'courier new',monospace;word-wrap:break-word">
thanks for your reply. Yes, a dense quantity of bands is also seen in the primitive structure of Fe2VAl which has around 16 atoms. As Peter Blaha suggested, back folding of bands is only the reason due to large unit cell in the primitive case. </pre>
<pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin:0em;font-family:courier,'courier new',monospace;word-wrap:break-word"><br></pre><pre style="line-height:19px;font-size:14px;white-space:pre-wrap;margin:0em;font-family:courier,'courier new',monospace;word-wrap:break-word">
Now, i want to remove this back folding of bands. Because it creates confuse when comparing the band structures while doping. Is it possible to remove the back folding by modifying the k-path or by any other means...? If yes, can you please help to do that...</pre>
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Please, have a look into this article "PHYSICAL REVIEW B 78, 165117 (2008 )". Here, i am providing a good example where the authors of this article have worked on the same structure with doping of Nb in place of V-atom and compare all band structures with doping effect. Although, they made 2x2x2 super cell from the space group (225), the bands are looks in indirect way at gamma and X point which is opposite to my observation. Does you have any idea, what they might did to avoid the band folding effects.</pre>
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Looking forward to your valuable suggestions...</pre><div><br></div><div>regards,</div><div><br></div><div>Ch. venkatesh</div>
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