[Wien] Formation energy of impurity charge states

Thu Apr 11 22:25:03 CEST 2019

Dear Professor Laurence Marks,

Thanks for your suggestion.
Will it be better to compute the offset with electrostatic potentials
method for compounds containing small atoms like N, O etc. (special case H)
since only 1S core energies are available in these cases? I through
"preferred method" in JAP 95 (2004) 3851 was based on this fact.  Also
noticed that the core energies comparison method is usually applied when
there are p/d core states available in all the atoms (e.g. PRB 72 (2005)
035211, Chem. Mater.  24 (2012) 2111).

Best Regards,
Alay

On Thu, Apr 11, 2019 at 4:19 PM Laurence Marks <L-marks at northwestern.edu>
wrote:

> I think this conversation has gone in an incorrect direction. What you are
> trying to do is align the relative energies/potential as there is an offset
> due to subtraction of the mean inner potential (to avoid singularities)
> that is different for charged and non-charged cells.
>
> With a pseudo-potential calculation, the electrostatic potential is
> readily available so people use it to align.
>
> With an all-electron code the electrostatic potential can be generated,
> but there are far easier methods to align! All you need to do is compare
> the core energies of atoms well away from the defect. This gives you the
> relevant energy axis shift.
>
> Then you have to make whatever correction you trust....which is not a
> trivial issue.
>
> On Thu, Apr 11, 2019 at 11:34 AM Marcelo Barbosa <
> marcelo.b.barbosa at gmail.com> wrote:
>
>> Thank you very much for your help!
>>
>> Best regards,
>> Marcelo
>>
>> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas <alayabbas at gmail.com> wrote:
>>
>> --> Since I need to calculate the electrostatic potential, is following
>> method the correct approach? Is it also correct for spin polarized
>> calculations?
>> *For electrostatic potentials you should be using case.vcoul. I don't
>> think that the magnetic order matters here since there is only one output
>> for electrostatic potential (*.vcoul). *
>>
>> --> Create the case.in5 file with the correct plane and number of points
>> to be calculated
>> *and s**et ny = 1!*
>>
>> --> Use “x lapw5 -d” to create the file lapw5.def and then change the
>> unit 9 from “case.clmval” to “case.vtotal”
>> *for electrostatic potentials, it should be case.vcoul*.
>>
>> --> Run lapw5 and get the values in case.rho
>> *The results you should be looking for are in case.rho_onedim*
>>
>> On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa <
>> marcelo.b.barbosa at gmail.com> wrote:
>>
>>> Dear Alay,
>>>
>>> Thank you very much for your help!
>>>
>>> I am able to use your method to select the appropriate plane and the
>>> number of points in that plane to be calculated using lapw5.
>>> I just not entirely sure that I correctly understood the rest of the
>>> procedure by reading the user’s guide.
>>>
>>> Since I need to calculate the electrostatic potential, is following
>>> method the correct approach? Is it also correct for spin polarized
>>> calculations?
>>>
>>> - Create the case.in5 file with the correct plane and number of points
>>> to be calculated
>>> - Set “iuntits” to ATU in case.in5 to get the values in Ry
>>> - Set “cnorm” to VAL in case.in5
>>> - Use “x lapw5 -d” to create the file lapw5.def and then change the unit
>>> 9 from “case.clmval” to “case.vtotal”
>>> - Run lapw5 and get the values in case.rho
>>>
>>> Best regards,
>>> Marcelo
>>>
>>>
>>> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas <alayabbas at gmail.com> wrote:
>>>
>>> Hello Marcelo,
>>>
>>> You may do this by selecting an appropriate atom centered plane (with
>>> reasonable width) and then setting npy = 1 in case.in5 before running
>>> lapw5. See section 8.13.3 of the userguide for more details.
>>>
>>> Best Regards,
>>>
>>> Alay
>>>
>>> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa <
>>> marcelo.b.barbosa at gmail.com> wrote:
>>>
>>>> Dear Sirs,
>>>>
>>>> When comparing the formation energies of two charge states of an
>>>> impurity in a semiconductor as a function of the Fermi level, it is said
>>>> that a correction term must be added to align the electrostatic potential
>>>> from the supercell with the impurity (using a position far from the
>>>> impurity) and from a supercell of the pure bulk material with the same size
>>>> (see e.g. DOI: 10.1063/1.1682673).
>>>>
>>>> The electrostatic potential is calculated in LAPW0, but how can I find
>>>> the value corresponding to a specific position in my supercell?
>>>>
>>>>
>>>> Best regards,
>>>> Marcelo
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>>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
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