Electronic structure of ZrTiO sub(4) and HfTiO sub(4): Self-consistent cluster calculations and X-ray spectroscopy studies

Total and partial densities of states of the constituent atoms of ZrTiO sub(4) and HfTiO sub(4) titanates have been calculated using a self-consistent cluster method as incorporated in the FEFF8 code. The calculations reveal the similarity of the electronic structure of both titanates and indicate t...

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Veröffentlicht in:	The Journal of physics and chemistry of solids 2011-02, Vol.72 (2), p.83-89
Hauptverfasser:	Lavrentyev, A A, Gabrelian, B V, Shkumat, P N, Nikiforov, IYa, Bondarenko, T N, Kopylova, E I, Khyzhun, OYu, Karpets, M V, Rehr, J J
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Constituents Electronic structure Hafnium Mathematical analysis Titanates Titanium Valence band X-rays
Online-Zugang:	Volltext
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