[Wien] 1s core state energy level reversal

[Peter Blaha]

No, this is NOT a numerical error, but correct physics.

The deep core states (1s,2s) have an opposite spin-polarization to the 
3d magnetic moment.
This is even true for bcc Fe and is also known from Mössbauer 
spectroscopy, where the NEGATIVE hyperfine field at the nucleus is 
usually proportional to the 3d magnetic moment.

The better screening of the spin-up electrons (due to more spin-up 
electrons) shifts these states up in energy with respect to the spin-dn 
states. This is true only for 1s and 2s, not for 3s, which are in the 
same spatial region as the 3d and thus behave "like the 3d".


On 7/14/19 1:37 PM, 杨柯 wrote:
> Thanks for your reply.
> I know what you're saying.
> The question is that although the deepest 1S with up and down spin energyies are basially the same,
> the up spin should be the lowest energy becasue of the little exchange energy.
> 
> Is the flip of the spin energy up and down at the deep level a numerical error?
> The energy difference is indeed small but still has about 60 meV in my case.
> Is the numerical error that big?
> Bests!
> ke
> 
> 
> 
>> -----原始邮件-----
>> 发件人: tran at theochem.tuwien.ac.at
>> 发送时间: 2019-07-14 19:28:37 (星期日)
>> 收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> 抄送:
>> 主题: Re: [Wien] 1s core state energy level  reversal
>>
>> Hi,
>>
>> The more a state is deep, the less it should be affected by
>> spin polarization. 1S the deepest and the up and down spin
>> energies are basically the same.
>>
>> F. Tran
>>
>> On Sunday 2019-07-14 07:21, 杨柯 wrote:
>>
>>> Date: Sun, 14 Jul 2019 07:21:02
>>> From: 杨柯 <kyang15 at fudan.edu.cn>
>>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>> To: wien at zeus.theochem.tuwien.ac.at
>>> Subject: [Wien] 1s core state energy level  reversal
>>>
>>>
>>> Dear Blaha and others,
>>>
>>> I'm doing a Co3+ 3d5 High Spin Ferromagetic system.
>>>
>>> The 1s,2s,2p*,2p,3s were treated as Core-state.
>>>
>>> The case.scf file output the Core-state energy level.
>>>
>>> The next five rows are up spin level for Co3+.
>>>
>>> :1S 001: 1S                -556.883091083 Ry
>>>
>>> :2S 001: 2S                 -65.045792050 Ry
>>>
>>> :2PP001: 2P*                -56.273690462 Ry
>>>
>>> :2P 001: 2P                 -55.185728727 Ry
>>>
>>> :3S 001: 3S                  -6.592516373 Ry
>>>
>>> The next five rows are down spin level for Co3+.
>>>
>>> :1S 001: 1S                -556.883529914 Ry
>>>
>>> :2S 001: 2S                 -64.913695938 Ry
>>>
>>> :2PP001: 2P*                -56.176069452 Ry
>>>
>>> :2P 001: 2P                 -55.085030544 Ry
>>>
>>> :3S 001: 3S                  -6.311904186 Ry
>>>
>>> It is obverous that the up spin energy level have a low energy level comparing with down spin energy level for the Co3+ with up spin.
>>> The problem is that the energy level is reversaled when at 1S energy level.
>>> Form the output 1S energy level of the down spin  has the lower energy more detail see the above data.
>>>
>>> It looks wired, doesn't it ?
>>>
>>> Any suggestion are welcome.  Thank you very much for your reply.
>>>
>>> --
>>>
>>> Yours sincerely,
>>>
>>> Ke Yang
>>>
>>> Email: kyang15 at fudan.edu.cn
>>>
>>> Address: Department of Physics, Fudan University, Handan Road 220, Shanghai 200433, China
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
> 
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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