[Wien] hyperfine field anisotropic of Li in battery materials

[Peter Blaha]

Hi,

As I mentioned before, I think you have to use the nmr package can 
calculate the orbital part of the NMR shift tensor.
This contribution is a full 3x3 tensor and you can get the anisotropy.

Regards

Am 11.09.2020 um 07:58 schrieb 林敏:
> Dear Dr. Peter Blaha,
> 
> Thanks for your kind response.
> 
> I have run x lawpdm with following setup in case.indm:
> 
> -12.                      Emin cutoff energy
>   6                       number of atoms for which density matrix is 
> calculated
>   1  3  0 1 2      index of 1st atom, number of L's, L1
>   2  3  0 1 2      ditto for 2nd atom, repeat NATOM times
>   3  3  0 1 2      index of 1st atom, number of L's, L1
>   4  3  0 1 2      index of 1st atom, number of L's, L1
>   5  3  0 1 2      ditto for 2nd atom, repeat NATOM times
>   6  3  0 1 2      ditto for 2nd atom, repeat NATOM times
>   3 5           r-index, (l,s)index
> 
> Getting the case.scfdmdn/up:
> 
>    Calculation of <X>, X=c*Xr(r)*Xls(l,s)
>    Xr(r)    =           (1/r**3)S (large component only)
>    Xls(l,s) = <L||alpha||L>*[-L*(L+1)*Sdzeta+(3/2){(L.S)Ldzeta+Ldzeta(L.S)}]
>    c= 12.51690 Bhf(dip) in T
>    atom   L        up          dn         total
>   irtest           1           1   1.87000000000000
> :XOP  1  0    0.000000    0.000000    0.000000
> :XOP  1  1    0.004304    0.000000    0.004304
> :XOP  1  2    0.001030    0.000000    0.001030
> :XOP  1  4    0.005334                                    total
>   irtest           1           2   2.00000000000000
> :XOP  2  0    0.000000    0.000000    0.000000
> :XOP  2  1   -0.492856    0.000000   -0.492856
> :XOP  2  2   -0.156715    0.000000   -0.156715
> :XOP  2  4   -0.649571                                    total
> ……
> ……
> ……
> 
> In my understanding, the total Bhf(dip) here contributes to a part of 
> isotropic shift in NMR spectrum, according to the literature: 
> https://pubs.acs.org/doi/10.1021/acs.jpcc.7b03494
> This is not what I want.
> 
> I just want a symmetric 3x3 hyperfine tensor anisotropic matrix 
> (neglecting the realistic effect) to simulate spectrum spin-sideband 
> (MAS experiment), as the Figure 3 in 
> http://pubs.acs.org/doi/10.1021/jacs.6b05747
> I believe it has same mathematic form as EFG in case.scf. Only HFF in 
> case.scf is considered for isotropic NMR shift in my calculations 
> because of other terms (orbital, etc) have very small contribution.
> 
> Does the density matrix in case.outputdmdn/up associate with what I want 
> ? If Yes, how to transform the density matrix representation to 
> hyperfine field anisotropic tensor? Is that available in lapwdm?
> 
> Thanks.
> 
> Best regards,
> 
> Min
> 
> ———————————————
> Min Lin
> 2018 Ph. D student
> Physical Chemistry
> Chemistry Department Chemistry & College of Chemistry and 
> Chemical Engineering
> Xiamen University
> China
> e-mail: linmin at stu.xmu.edu.cn <mailto:linmin at stu.xmu.edu.cn>
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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