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

[Martin Gmitra]

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
>> _______________________________________________
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>>
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-- 
Martin Gmitra
Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany