Search found 7 matches

by nfpczhangwei
Fri Sep 11, 2015 6:35 am
Forum: Bader
Topic: p-d hybridization= covalent bond??
Replies: 0
Views: 22092

p-d hybridization= covalent bond??

Dear all,
I find a strong p-d hybridization from DOS, can I absolutely say that the metal-oxygen bond must be covalent bond?
But I found from ELF, that the oxide display a ionic character.
I donot known where I made a mistake,
Thanks.
by nfpczhangwei
Sat Aug 08, 2015 7:21 am
Forum: Bader
Topic: defective DOS alignment with respect to bulk DOS
Replies: 7
Views: 16600

Re: defective DOS alignment with respect to bulk DOS

[quote="graeme"]Assuming that the core levels are the same in the two systems then (Ef1-Ep1)-(Ef2-Ep2) = delta Ef will be the difference in the Fermi level.[/quote] Thanks, Prof. Graeme. Futhermore, I compute the core level under different pressure (not too high) with different crystal str...
by nfpczhangwei
Wed Aug 05, 2015 7:24 am
Forum: Bader
Topic: defective DOS alignment with respect to bulk DOS
Replies: 7
Views: 16600

Re: defective DOS alignment with respect to bulk DOS

[quote="graeme"]In my experience it is pretty clear when the core states are aligned when comparing the DOS of two structures. While there may be small shifts in the core levels, it is unlikely for there to be a systematic shift in all of the core levels that you can calculate. Anyway, for...
by nfpczhangwei
Fri May 15, 2015 1:23 pm
Forum: Bader
Topic: defective DOS alignment with respect to bulk DOS
Replies: 7
Views: 16600

Re: defective DOS alignment with respect to bulk DOS

[quote="graeme"]For bulk calculations, the energy levels of low-lying (core) electronic states works pretty well (note that you may have to include s or p electrons as valance to do this well).[/quote] Thanks. Dear Prof. Graeme, I want to knwon how to detaily do this alignment in VASP. Is ...
by nfpczhangwei
Fri May 15, 2015 11:15 am
Forum: Bader
Topic: defective DOS alignment with respect to bulk DOS
Replies: 7
Views: 16600

defective DOS alignment with respect to bulk DOS

Dear all, I read the paper (PHYSICAL REVIEW B 88, 054111 (2013) Strain-controlled oxygen vacancy formation and ordering in CaMnO3) which mainly discuss the DOS change with and whithout oxygen vacancies under starin. The paper said that "The energy scales of the stoichiometric DOS have been alig...
by nfpczhangwei
Wed Mar 18, 2015 1:29 pm
Forum: VTSTTools
Topic: How to make the stress less than 0.1kBa in VASP?
Replies: 3
Views: 9790

Re: How to make the stress less than 0.1kBa in VASP?

[quote="graeme"]You can set ISIF=3 to relax the stress.[/quote]
Thanks, Dr. Graeme, I often use ISIF=3 to relax the stress, but the stress in x y z directions are all less than 1kBa,
So I am very want to know how do they make stress less than 0.1kBa?
by nfpczhangwei
Wed Mar 18, 2015 7:29 am
Forum: VTSTTools
Topic: How to make the stress less than 0.1kBa in VASP?
Replies: 3
Views: 9790

How to make the stress less than 0.1kBa in VASP?

Dear all, I am a beginner of VASP, recently I often see the authors say they make stresses in a relaxed structure less than 0.1 kBa, but I found my calculations often have strss less than 1kBa in x y z directions, so my question is how can make stresses in a relaxed structure less than 0.1 kBa? Than...