[Wien] mBJ + SOC :: spin-orbit splitting reduction

[Martin Gmitra]

Did you mean?
TOT   EX_LDA  EC_PBE VX_MBJ  VC_PBE

What does it mean if one takes ?
TOT   EX_PBE  EC_PBE VX_MBJ  VC_PBE

Thanks,
Martin

On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra <martin.gmitra at gmail.com> wrote:
> Yes, I'm using recent v14.2.
>
>
> On 2/6/15, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> wrote:
>> Are you using a wien2k version which is recent enough to allow keywords
>> (instead of numbers) in case.in0?
>>
>> On Fri, 6 Feb 2015, Martin Gmitra wrote:
>>
>>> Dear Peter,
>>>
>>> Thanks for your answer. Could you please give me a starting hint how
>>> to couple mBJ with PBE correlation instead LDA (I do not see any
>>> "flag", needed code modification)?
>>>
>>> Best regards,
>>> Martin Gmitra
>>> Uni Regensburg
>>>
>>> On 2/6/15, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>>>> Hi,
>>>>
>>>> Sorry, I have no idea what the SO splitting of those previous
>>>> calculations has been.
>>>>
>>>> In order to get an estimate, compare the partial charges of those
>>>> splitted states. If there is a slight change in hybridization with
>>>> slightly modified s,p,d character of the two atoms, it may explain the
>>>> modified SO splitting.
>>>>
>>>> I'm also not sure at all if the character of the bands using mBJ is
>>>> better than in PBE, in fact I doubt it a little bit.
>>>>
>>>> Eventually you could play with correlation, i.e. couple mBJ exchange
>>>> with PBE correlation instead of LDA.
>>>>
>>>> Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
>>>>> Dear Wien2k developers,
>>>>>
>>>>> We are observing underestimating trend of spin-orbit coupling
>>>>> splittings of Gamma_{15} bands in zinc-blende semiconductors.
>>>>>
>>>>> For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
>>>>> Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
>>>>> eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
>>>>> which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
>>>>> gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
>>>>> GW+SOC calculations [PRL 96, 086405].
>>>>>
>>>>> In PRB 82, 205212 you present two implementations of mBJ, within
>>>>> Wien2k and VASP. Could you please provide information whether both the
>>>>> implementations provide the same spin-orbit splittings of Gamma_{15}
>>>>> states?
>>>>>
>>>>> In case they are the same, which part of the Becke-Johnson approach
>>>>> can be responsible for such a reduction?
>>>>>
>>>>> Best regards,
>>>>> Martin Gmitra
>>>>> Uni Regensburg
>>>>> _______________________________________________
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>>>>>
>>>>
>>>> --
>>>> Peter Blaha
>>>> Inst.Materials Chemistry
>>>> TU Vienna
>>>> Getreidemarkt 9
>>>> A-1060 Vienna
>>>> Austria
>>>> +43-1-5880115671
>>>> _______________________________________________
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>>>>
>>>
>>>
>>> --
>>> Martin Gmitra
>>> Institute for Theoretical Physics
>>> University Regensburg
>>> 93040 Regensburg
>>> Germany
>>> _______________________________________________
>>> Wien mailing list
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>>>
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>
>
> --
> Martin Gmitra
> Institute for Theoretical Physics
> University Regensburg
> 93040 Regensburg
> Germany