[Pw_forum] regarding the stability of system

[Filipe Camargo Dalmatti Alves Lima]

Dear sir,

You cannot compare Fermi energy if you do not align the vacuum level of
systems. Professor Baroni et al., if I remember correctly, have shown this
in one of his works.

In terms of energy formation, this paper below (and citing references)
might help you:

(Sorry, I am sending this email through my phone, couldn't change big size
fonts)
Also, other works of the professor Lucy Vitoria C. Assali discuss with very
good details the energy formation of materials.

Best regards,

Filipe


Intrinsic uncertainty on *ab initio* phase diagram and compound formation
energy calculations: BCC Mo–Fe as a test case
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201248386/abstract


On Thursday, November 6, 2014, mohaddeseh abbasnejad <m.abbasnejad at gmail.com>
wrote:

>
> Dear experts,
>
> In my calculations, I have studied four different configurations of
> system. Based on the calculated energy, the stable configuration (lowest
> value of energy) has larger Fermi energy and the highest value of energy
> (less stable one) is related to the lowest Fermi energy. However, I have
> read that increasing the Fermi energy in the system is expected to decrease
> the stability. I was wondering if you would help me on which parameter
> should be considered to determine the stability.
> Thanks in advance.
>
> Regards,
> M.Abbasnejad
> --
> ---------------------------------------------------------
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> Cellphone: +98 917 731 7514
> E-Mail:     m.abbasnejad at gmail.com
> <javascript:_e(%7B%7D,'cvml','m.abbasnejad at gmail.com');>
> Website:  http://physics.ut.ac.ir
>
> ---------------------------------------------------------
>


-- 
_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 97408-2755 (Vivo)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141106/92246360/attachment.html>