<div dir="ltr">I have calculated the optical properties of TiC. I have just followed all the steps given in UG. The only difference , I haven't found the TiC.in2c in order to change TOT to FERMI but I do it in TiC.in2..I think that is ok ?? no ?<div>
<br></div><div>My question is about its sum rules. I found : </div><div> <span style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;line-height:19.600000381469727px;white-space:pre-wrap">sum rule 1: Int(sigma)dw 4.6253 </span></div>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">sum rule 2: Int(eloss.w)dw 0.1719
sum rule 3: Int(eloss/w)dw 0.2839</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">But When I read Claudia Ambrosch-Drax's paper (Linear optical properties of solids within the full-potential linearized augmented planewave method)I found That The first two give an effective number of electrons contributing to the absorption process as a function of energy.!!!</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px"><br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
So, my calculations are wrong ?? But When I work on another compound I found That sum rule (1-2) are different . Sum rule 3 is different to = π/2 !!<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">Can some one help me Please ? What Can I do</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">Best Regards</pre>
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