[Wien] Parity determination by group theory analysis question

Juan Manuel Perez Mato wmppemam at lg.ehu.es
Wed Jun 4 11:08:45 CEST 2014


Hi,

(GM5+ + GM6+ ) and (GM5- + GM6-) form two different "physically" irreducible representations of even and odd parity of D3d (as double group). Therefore the degeneracy of the bands corresponding to these two physically irreps is not forced by symmetry. Consequently the four-fold degeneracy of the band most probably comes from not considering the spin. I would bet that it will disappear if spin orbit coupling is introduced, and they will then split into two separate two-fold degenerate bands associated with the two different physically irreducible representations of different parity.

regards,

J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain

tel. +34 946012473
fax. +34 946013500
***************************************************



El 04/06/2014, a las 09:29, Paul Fons escribió:

> Hi,
> 	I have been using the irreducible representations calculated by irrep to determine the parity of the wavefunction for particular k-points for each band.  A typical case is shown below for the gamma point.    As I am solving the system without spin, each band is at least two-fold degenerate.  For most bands, for example the first band, the situation is clear as the irrep is G4+ that the parity is +.  This also follows from the character of the (I) class being the same dimension as the irrep.  I am a little more confused by what to do a band such as band 9 where there are two irreps spanning the same band, but presumably as the character of the (I) class is the same as that of the dimension of the irrep (and that both irreps are of the same parity, +) that the parity is again +.  The situation I am writing to ask about, however is that of band 63 which is four-fold degenerate and is composed of irreps of both parities.  How does one interpret the parity from the information below for band 63?  Thanks for any advice.
> 
> 
> 
> 
>        The point group is D3d
>        12 symmetry operations in  6 classes
>        Table 55   on page  58 in Koster  et al [7]
>        Table 42.4 on page 371 in Altmann et al [8]
> 
>                    E   2C3   3C2     I  2IC3  3IC2                                      
>        G1+   A1g   1     1     1     1     1     1  
>        G2+   A2g   1     1    -1     1     1    -1  
>        G3+   Eg    2    -1     0     2    -1     0  
>        G1-   A1u   1     1     1    -1    -1    -1  
>        G2-   A2u   1     1    -1    -1    -1     1  
>        G3-   Eu    2    -1     0    -2     1     0  
>        --------------------------------------------
>        G4+   E1/2g 2     1     0     2     1     0  
>        G5+  1E3/2g 1    -1     i     1    -1     i  
>        G6+  2E3/2g 1    -1    -i     1    -1    -i  
>        G4-   E1/2u 2     1     0    -2    -1     0  
>        G5-  1E3/2u 1    -1     i    -1     1    -i  
>        G6-  2E3/2u 1    -1    -i    -1     1     i  
> 
> 
> class, symmetry ops, exp(-i*k*taui)
>    E   10             (+1.00+0.00i)
>  2C3    2  7          (+1.00+0.00i)
>  3C2    1  8  9       (+1.00+0.00i)
>    I    3             (+1.00+0.00i)
> 2IC3    6 11          (+1.00+0.00i)
> 3IC2    4  5 12       (+1.00+0.00i)
> 
> bnd ndg  eigval     E         2C3         3C2           I        2IC3        3IC2   
>   1  2 -7.239676 2.00+0.00i  1.00+0.00i  0.00-0.00i  2.00+0.00i  1.00-0.00i  0.00-0.00i =G4+ 
>   3  2 -7.239533 2.00+0.00i  1.00+0.00i -0.00+0.00i -2.00+0.00i -1.00-0.00i  0.00-0.00i =G4- 
>   5  2 -6.641446 2.00+0.00i  1.00+0.00i  0.00+0.00i  2.00-0.00i  1.00+0.00i  0.00+0.00i =G4+ 
>   7  2 -6.641393 2.00-0.00i  1.00-0.00i -0.00-0.00i -2.00-0.00i -1.00+0.00i  0.00-0.00i =G4- 
>   9  2 -6.641277 2.00+0.00i -2.00-0.00i -0.00+0.00i  2.00+0.00i -2.00-0.00i -0.00-0.00i =G5+ + G6+
> 
> 
> 
>  63  4 -1.880979 4.00-0.00i -4.00+0.00i  0.00-0.00i  0.00-0.00i -0.00+0.00i -0.00+0.00i =G5+ + G6+ + G5- + G6-  
>  
> _______________________________________________
> 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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140604/79ba21a9/attachment.htm>


More information about the Wien mailing list