Sent: Saturday, May 2, 2020 11:15 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about the difference charge density in the
> Ti core
>
> Dear Prof Peter Blaha,
>
> Many thanks for your feedback. I'm very grateful to this.
>
> I'm sorry
Dear Prof Peter Blaha,
Many thanks for your feedback. I'm very grateful to this.
I'm sorry for my bad description of the "core" region. The "core" region that
mentioned in my last email is the "round region" at the centre of Ti atomic
site , which is most likely to be contributed by the core
From: Wien on behalf of Ding Peng
Sent: Saturday, May 2, 2020 11:15 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about the difference charge density in the Ti core
Dear Prof Peter Blaha,
Many thanks for your feedback. I'm very grateful to this.
I'm sorry
Dear Wien2k experts,
I'm reading the latest publication for Wien2k (P. Blaha, K.Schwarz, F. Tran, R.
Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020)) and
confused about the figure showing the difference charge density of TiCoSb
(Figure 9 in the paper). I noticed that
Hi,
Please read the rest of the article. There is NO indication of a Ti4+,
because this is not a very ionic compound. What is evident, is a strong
anisotropy of the occupied 3d electrons, both on Co and Ti.
What you seem to call "core" region, comes from the 3d electrons, whose
maximum is
5 matches
Mail list logo