[Wien] DOS projected onto Jeff=1/2 and 3/2
Kim Kyoo
kyoo at postech.ac.kr
Wed Nov 20 15:01:07 CET 2013
Dear Tatsuya,
For l=2, you will list 10 coefficient for each projection
-2+(R/I) -1+ 0+ 1+ 2+ -2- -1- 0- 1- 2- (R/I :
real, imaginary , +/- spin , -2~2 lz)
The phase factors for spherical harmonics in Wien2k is somehow different
from those of usual convention
I remember for t2g orbitals:
-2+,Re -2+,Im -1+,Re ..... 0
1 2
dxy+= ( sqrt(2)/2 0.000 0.000 0.000 0.000 0.000 0.000
0.000 -sqrt(2)/2 0.000 ) (0.0 *10 => dn)
dyz+= ( 0.000 0.000 -sqrt(2)/2 0.000 0.000 0.000
sqrt(2)/2 0.000 0.000 0.000 ) (0.0 *10 => dn)
dzx+= ( 0.000 0.000 sqrt(2)/2 0.000 0.000 0.000
sqrt(2)/2 0.000 0.000 0.000 ) (0.0 *10 => dn)
here + means spin up
Plz check them carefully by yourself, and combine them.
and Plz post it for us ;-)
best, Kyoo.
2013/11/20 <acta3273 at chiba-u.jp>
> Dear Professor Blaha,
>
> Thank you very much for your prompt reply, but it seems that
> my previous question was not clear enough.
>
> What I want to calculate is the SOC splitting in the t2g manifold,
> rather than the SOC splitting in the five d orbitals.
>
> This is usually done with Jeff, rather than J=L+s.
> The basis functions can be written as
> |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
> |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
> |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
> |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
> |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
> |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
> and I want to calculate the PDOS projected onto these functions.
>
> Looking at UG, I found that this cannot be done with the
> standard option, but rather one has to write up the unitary
> transformation matrix "by hand".
> I therefore would like to know how to write up this matrix,
> i.e., how to write the case.cf file, and then how to
> calculate PDOS using this file.
>
> I might overlook something in UG that tells us how to do this
> in a standard option in WIEN2k. If this is the case, which
> is great!, I am very happy if you could let me know how to this.
>
> Best regards,
> Tatsuya Toriyama
> Department of Physics
> Chiba University
> Japan.
>
> ----- Original Message -----
> > It is NOT necessary to use your own case.cf file.
> >
> > There are standard options for case.inq to obtain the j1/2-3/2
> > Use QSPLIT=0 (or -1).
> >
> > On 11/20/2013 04:57 AM, acta3273 at chiba-u.jp wrote:
> > > Dear WIEN2k users,
> > >
> > > I am intersted in materials with strong spin-orbit coupling and now
> > > trying
> > > to calculate the electronic structure of Sr2IrO4 without spin
> > > polarization.
> > >
> > > Using wien2k but without using wannier, I want to reproduce the PDOS
> > > projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87
> of
> > > Ref:
> http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf
>
> > >
> > > The mailing-list suggests the use of case.cf, so I am using the
> files
> > > case.struct, case.inso, case.cf, and case.inq attached below.
> > > Using these files, I have done the following:
> > >
> > > 1. x qtl -so
> > > 2. emacs Sr2IrO4_I4mmm_undistorted.qtl
> > > line 6 is changed from
> > > JATOM 2 MULT= 1 ISPLIT= 6 projected DOS, user own unitary
> > > transformation
> > > to
> > > JATOM 2 MULT= 1 ISPLIT= 6 tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,
> j3/
> > > 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
> > > 3. x tetra
> > >
> > > However, the results did not agree with those of the above Reference.
> > > For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2>
> and
> > > |Jeff=3/2,Jz=+3/2>.
> > >
> > > The states of Jeff=3/2 and 1/2 are written as
> > > |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > > |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > > |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
> > > |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
> > > |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
> > > |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
> > >
> > > I am wondering what is wrong....
> > >
> > > I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.
> > >
> > > Thanks for your help.
> > >
> > > --
> > > Tatsuya Toriyama
> > > Dept. of Phys.,
> > > Japan, Chiba-univ.
> > >
> > >
> > > ------Sr2IrO4_I4mmm_undistorted.struct-----------------------
> > > Sr2IrO4_I4mmm_undistorted
> > > B LATTICE,NONEQUIV.ATOMS: 4139_I4/mmm
> > > MODE OF CALC=RELA unit=bohr
> > > 7.314185 7.314185 24.063584 90.000000 90.000000 90.000000
> > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35308382
> > > MULT= 2 ISPLIT=-2
> > > -1: X=0.00000000 Y=0.00000000 Z=0.64691618
> > > Sr NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 38.0
> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > 0.0000000 1.0000000 0.0000000
> > > 0.0000000 0.0000000 1.0000000
> > > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> > > MULT= 1 ISPLIT=-2
> > > Ir NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 77.0
> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > 0.0000000 1.0000000 0.0000000
> > > 0.0000000 0.0000000 1.0000000
> > > ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> > > MULT= 2 ISPLIT= 8
> > > -3: X=0.50000000 Y=0.00000000 Z=0.00000000
> > > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0
> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > 0.0000000 1.0000000 0.0000000
> > > 0.0000000 0.0000000 1.0000000
> > > ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16316250
> > > MULT= 2 ISPLIT=-2
> > > -4: X=0.00000000 Y=0.00000000 Z=0.83683750
> > > O NPT= 781 R0=0.00010000 RMT= 1.6400 Z: 8.0
> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> > > 0.0000000 1.0000000 0.0000000
> > > 0.0000000 0.0000000 1.0000000
> > > 16 NUMBER OF SYMMETRY OPERATIONS
> > > 1 0 0 0.00000000
> > > 0-1 0 0.00000000
> > > 0 0-1 0.00000000
> > > 1
> > > 0-1 0 0.00000000
> > > 1 0 0 0.00000000
> > > 0 0-1 0.00000000
> > > 2
> > > -1 0 0 0.00000000
> > > 0-1 0 0.00000000
> > > 0 0-1 0.00000000
> > > 3
> > > 0 1 0 0.00000000
> > > 1 0 0 0.00000000
> > > 0 0-1 0.00000000
> > > 4
> > > 0-1 0 0.00000000
> > > -1 0 0 0.00000000
> > > 0 0-1 0.00000000
> > > 5
> > > 1 0 0 0.00000000
> > > 0 1 0 0.00000000
> > > 0 0-1 0.00000000
> > > 6
> > > 1 0 0 0.00000000
> > > 0-1 0 0.00000000
> > > 0 0 1 0.00000000
> > > 7
> > > 0-1 0 0.00000000
> > > 1 0 0 0.00000000
> > > 0 0 1 0.00000000
> > > 8
> > > 0 1 0 0.00000000
> > > -1 0 0 0.00000000
> > > 0 0-1 0.00000000
> > > 9
> > > -1 0 0 0.00000000
> > > 0 1 0 0.00000000
> > > 0 0-1 0.00000000
> > > 10
> > > -1 0 0 0.00000000
> > > 0-1 0 0.00000000
> > > 0 0 1 0.00000000
> > > 11
> > > 0 1 0 0.00000000
> > > 1 0 0 0.00000000
> > > 0 0 1 0.00000000
> > > 12
> > > 0-1 0 0.00000000
> > > -1 0 0 0.00000000
> > > 0 0 1 0.00000000
> > > 13
> > > 1 0 0 0.00000000
> > > 0 1 0 0.00000000
> > > 0 0 1 0.00000000
> > > 14
> > > 0 1 0 0.00000000
> > > -1 0 0 0.00000000
> > > 0 0 1 0.00000000
> > > 15
> > > -1 0 0 0.00000000
> > > 0 1 0 0.00000000
> > > 0 0 1 0.00000000
> > > 16
> > > ------Sr2IrO4_I4mmm_undistorted.inso-------------------------
> > > WFFIL
> > > 4 1 0 llmax,ipr,kpot
> > > -10.0000 1.50000 emin,emax (output energy window)
> > > 0. 0. 1. direction of magnetization (lattice
> > > vectors)
> > > 0 number of atoms for which RLO is
> added
> > > 0 number of atoms for which SO is
> switch off;
> > > atoms
> > > ------Sr2IrO4_I4mmm_undistorted.cf2--------------------------
> > > 0.00000 0.00000 0.00000 0.00000 0. 0. 1. 0. 0.00000 0.00000
> 0.
> > > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/
> 2jz+3/
> > > 2
> > > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000
> 0.
> > > 00000 0.00000 1. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 j3/
> 2jz-3/
> > > 2
> > > 0.00000 -0.57735 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.57735
> 0.
> > > 00000 0.00000 0. 0. 0. 0. 0.57735 0.00000 0.00000 0.00000 j3/
> 2jz+1/
> > > 2
> > > 0.00000 0.00000 0.57735 0.00000 0. 0. 0. 0. 0.00000 0.00000
> 0.
> > > 00000 -0.57735 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.57735 j3/
> 2jz-1/
> > > 2
> > > 0.00000 0.40825 0.00000 0.00000 0. 0. 0. 0. 0.00000 -0.40825
> 0.
> > > 00000 0.00000 0. 0. 0. 0. 0.81650 0.00000 0.00000 0.00000 j1/
> 2jz+1/
> > > 2
> > > 0.00000 0.00000 -0.81650 0.00000 0. 0. 0. 0. 0.00000 0.00000
> 0.
> > > 00000 -0.40825 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.40825 j1/
> 2jz-1/
> > > 2
> > > 0.00000 0.00000 0.00000 0.00000 1. 0. 0. 0. 0.00000 0.00000
> 0.
> > > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 z2u
> > > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000
> 0.
> > > 00000 0.00000 0. 0. 1. 0. 0.00000 0.00000 0.00000 0.00000 z2d
> > > 0.70711 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.70711 0.00000
> 0.
> > > 00000 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.00000 0.00000 x2y2u
> > > 0.00000 0.00000 0.00000 0.00000 0. 0. 0. 0. 0.00000 0.00000
> 0.
> > > 70711 0.00000 0. 0. 0. 0. 0.00000 0.00000 0.70711 0.00000 x2y2d
> > > ------Sr2IrO4_I4mmm_undistorted.inq---------------------------
> > > -9.0 3.0 Emin Emax
> > > 4 number of atoms
> > > 1 -2 0 0 iatom,qsplit,symmetrize,locrot
> > > 3 0 1 2 nL, l-values
> > > 2 6 0 0 iatom,qsplit,symmetrize,locrot
> > > 1 2 nL, l-values
> > > 3 -2 0 0 iatom,qsplit,symmetrize,locrot
> > > 2 0 1 nL, l-values
> > > 4 -2 0 0 iatom,qsplit,symmetrize,locrot
> > > 2 0 1 nL, l-values
> > > --------------------------------------------------------------
> > >
> > >
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> > >
> >
> > --
> >
> > 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 WWW:
> > http://info.tuwien.ac.at/theochem/
> > ----------------------------------------------------------------------
> ----
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> >
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
>
--
Kyoo Kim,
dept of Physics,
POSTECH, Pohang ,
Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131120/60a47092/attachment.htm>
More information about the Wien
mailing list