[gpaw-users] Rutile TiO2 bulk -- d-orbitals

[José C. Conesa]

Hi,

Did you take into account that the axes of the Ti octahedra do not 
coincide with the crystallographic axes?


El 20/09/2017 a las 3:37, Taha Salavati-Fard via gpaw-users escribió:
> Dear GPAW users,
> I have come across a problem with pdos on atomic orbitals. I have 
> taken the famous rutile TiO2 and calculated its dos and pdos onto 
> atomic orbitals. It is well known that eg and t2g must be separated. 
> However, when I use pdos method given in the manual and add up 
> d_xy,d_xz and d_yz for t2g and also d_x^2-y^2 and d_3z^2-r^2 for eg, 
> the result is very strange: eg and t2g do not split and yet worse, t2g 
> is higher in energy that eg. I have attached the calculations.
> Also please see Fig. 2 in PHYSICAL REVIEW B 82, 115109 (2010) for TiO2 
> pdos.
> I was wondering if anyone can make a comment on this issue.
> Thanks-Taha
>
> -- 
> /Taha Salavati-fard/
> /PhD Candidate in Physics/
> /Department of Physics and Astronomy/
> /Department of Chemical and Biomolecular Engineering
> Catalyst Center for Energy Innovation (CCEI)/
> /University of Delaware
> Room 305, 217 Sharp Lab ///
> /Newark, Delaware 19716, //USA/
> /Phone:    (+1) 302-831-6381/
>
>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766

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