[Pw_forum] MO DIAGRAM & DOS ANALYSIS

[dev sharma]

hi 2 all,

Hope so that all of you will be fine.

First of all i want to know that can we calculate the molecular orbital
diagram of VO4( 3-) by PWSCF.

Secondly regrading the analysis, of DOS, like my valance band consist of
0-2p, V-3d  and conduction  band  of V3d orbitals.  Sir, how can we find
that in valance band in  p-d hybridization which orbitals are bonding/ non
bonding means means out of 3 p orbitals and 5 d orbitals which orbitals
(like  2px and 3dxy or 2pz and 3xy) have undergone hybridization ???

Can some body also suggest some ideas/ notes or books where it is described
that weather the transitions like from O 2px (valance band with)--> V 3 d
x2-y2 (conduction band ) is allowed or not and with how much probability so
that we can explain absorption spectra also from the DOS analysis ??

Thanks in advance,

Dev Sharma ,
Univeristy of Delhi,
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