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, -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090921/d3fd3bab/attachment.htm
