[Wien] Energy ordering of the Ni-3d

2017-05-25 Thread Alex
Dear Wien2kuser, Would you please let me know what the energy ordering of the Ni-3d sub orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure? If am I am not wrong the point group symmetry of the Ni in the FCC structure is D3d. Thanks. Regards, Alex __

Re: [Wien] Energy ordering of the Ni-3d

2017-05-25 Thread Gavin Abo
Would you please let me know what the energy ordering of the Ni-3d sub orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure? Sorry, for this, I don't know what your looking for. Someone else might know. The octahedral (Oh) splitting diagram? https://en.wikipedia.org

Re: [Wien] Energy ordering of the Ni-3d

2017-05-25 Thread Fecher, Gerhard
Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Freitag, 26. Mai 2017 04:35 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Energy ordering of th

Re: [Wien] Energy ordering of the Ni-3d

2017-05-26 Thread Alex
olids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin > Abo [gs...@crimson.ua.edu] > Gesendet: Freitag, 26. Mai 2017 04:35 > An: wien@zeus.theochem.tuwien.ac.at > Betreff: Re: [Wien] Energy ordering

Re: [Wien] Energy ordering of the Ni-3d

2017-05-27 Thread Fecher, Gerhard
g von Alex [alexanderwie...@gmail.com] Gesendet: Freitag, 26. Mai 2017 21:37 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Energy ordering of the Ni-3d Thanks Gavin and Gerhard, I am interested in the D3d one when one look at the FCC crystal along the [111] axes. Actually, the central