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Matter Modeling

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  • $\begingroup$ Thank you Abdul for your reply. I get your point regarding $t_{2g}$, $e_g$ context, even I used to do like this, sum over the orbitals contribution. But I have seen such a case where $d_{x^2-y^2}$ is contributing in $t_{2g}$ section, you can check PDOS plot section of this paper pubs.rsc.org/en/content/articlelanding/2015/sc/c5sc01251a . So, If I able to check $d$ orbital $m_l$ projected density of states clearly without mixing or correct projection, then I able to acquire correct $t_{2g)-e_{g}$ resolved DOS. $\endgroup$ Commented Apr 26, 2024 at 19:09
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    $\begingroup$ It would be nice if you could add equation numbers so that when referring to an equation here, people don't have to say something like "the second equation in this answer" rather than "Eq. 2 of this answer". $\endgroup$ Commented Apr 26, 2024 at 20:17