[Wannier] spread WFs to locate localized and delocalized states
Gianluca Giovannetti
gianluca.giovannetti at gmail.com
Fri Jun 18 08:45:00 CEST 2010
Dear All,
i have a question.
I performed spin-polarized calculations with PW and then Wannier90 for a
system including Fe sites.
They are fine and convergence is good.
Looking at the bands close to Fermi level there are d states coming from Fe.
So i project the Hlda into Wannier states with d character (i also included
more states but things don`t change).
In the "file".wout i can grep the spread of Wannier functions (WFs) and this
is what i get:
WF centre and spread 1 ( 0.000000, 2.668451, 0.000000 )
0.87609658
WF centre and spread 2 ( 0.000000, 2.668451, 0.000000 )
1.14524506
WF centre and spread 3 ( 0.000000, 2.668451, 0.000000 )
1.08451112
WF centre and spread 4 ( 0.000000, 2.668451, 0.000000 )
0.89621460
WF centre and spread 5 ( 0.000000, 2.668451, 0.000000 )
1.07608158
WF centre and spread 6 ( 5.336902, 0.000000, 0.000000 )
0.56879195
WF centre and spread 7 ( 5.336902, 0.000000, 0.000000 )
0.68008849
WF centre and spread 8 ( 5.336902, 0.000000, 0.000000 )
0.68984086
WF centre and spread 9 ( 5.336902, 0.000000, 0.000000 )
0.59443634
WF centre and spread 10 ( 5.336902, 0.000000, 0.000000 )
0.66826689
>From 1 to 5 there are WFs of minority component while from 6 to 10 there are
WFs of majority component.
Can i say that minority component is more delocazied (for WFs 2,3,5) respect
to other WFs 6-10, 1,4?
There is a physical meaning i can associate to the value of spread to
understand if Wannier states are more metallic or insulating?
In my head i have majority component "close" to be more insulating and other
states "close" to be more metallic.
I`m not sure however about it.
Is this true? Is this a correct statement?
Can you suggest some references to look at this point?
I thank you in advance.
cheers,
Gianluca Giovannetti
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