[Wannier] how can I find the hybridization of Mn and O using wien2kwannier

葛志启 gzqdyouxiang at 163.com
Wed Dec 21 10:14:34 CET 2011


 Dear wien2kwannier users,
Recently, I am trying to recreate the results of PRB 81 245108 to study how to analyse the hybridization degree of Mn-eg and O2p in different structual LaMnO3, such as cubic structure, JT distortion structure and GdFeO3 distortion, using wien2kwannier. In this paper, authors construct the wannier funtions using two eg orbitals, and give the valuee of the on-site, nearest-, and next-nearest-neighbor matrix elements. Now, my questions are that how to find the dopping parameters of Mn-eg and O-2p in different structures, where they are?
my recalculation results are shown following:
lamno3-cubic_hr.dat:
written on 21Dec2011 at 13:07:58
           2
         125
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1
    1    1    1    1    1
   -2   -2   -2    1    1   -0.010961    0.024772
   -2   -2   -2    2    1   -0.015522   -0.000039
   -2   -2   -2    1    2    0.001917   -0.002395
   -2   -2   -2    2    2    0.012005   -0.024772
   -2   -2   -1    1    1   -0.028776   -0.013984
   -2   -2   -1    2    1    0.014468   -0.008364
   -2   -2   -1    1    2    0.026051   -0.007063
   -2   -2   -1    2    2    0.027459    0.013984
   -2   -2    0    1    1    0.003753    0.014985
   -2   -2    0    2    1   -0.040336   -0.042393
   -2   -2    0    1    2    0.014088    0.013595
   -2   -2    0    2    2   -0.004742   -0.014985
   -2   -2    1    1    1   -0.040294    0.023129
   -2   -2    1    2    1    0.015776    0.029982
   -2   -2    1    1    2    0.006356   -0.007201
   -2   -2    1    2    2    0.038977   -0.023129
   -2   -2    2    1    1    0.001340    0.000842
   -2   -2    2    2    1   -0.007451   -0.016695
   -2   -2    2    1    2    0.010380   -0.020697
   -2   -2    2    2    2   -0.000296   -0.000842
   -2   -1   -2    1    1   -0.021287    0.008530
   -2   -1   -2    2    1   -0.021713    0.030553
   -2   -1   -2    1    2    0.022010    0.028372
   -2   -1   -2    2    2    0.019970   -0.008530
   -2   -1   -1    1    1   -0.022207   -0.009959
   -2   -1   -1    2    1   -0.034706    0.059532
   -2   -1   -1    1    2   -0.046899   -0.050065
   -2   -1   -1    2    2    0.028823    0.009959
   -2   -1    0    1    1   -0.006521   -0.014282
   -2   -1    0    2    1   -0.016811    0.010050
   -2   -1    0    1    2   -0.020717   -0.027994
where is the t (the hybridization of Mn-eg and O-2p)?
Thank you for your attention!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20111221/7739c741/attachment.html>


More information about the Wannier mailing list