[Wien] 1s core state energy level reversal

[杨柯]

Dear Blaha,

Thank you very much for your detailed reply.

Bests!
ke


> -----原始邮件-----
> 发件人: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> 发送时间: 2019-07-15 15:46:15 (星期一)
> 收件人: wien at zeus.theochem.tuwien.ac.at
> 抄送: 
> 主题: Re: [Wien] 1s core state energy level reversal
> 
> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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