Premium
The Electronic Structure and Cohesive Energy of HfO 2 , ZrO 2 , TiO 2 , and SnO 2 Crystals
Author(s) -
Medvedeva N. I.,
Zhukov V. P.,
Khodos M. Ya.,
Gubanov V. A.
Publication year - 1990
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221600213
Subject(s) - hafnium , tin , zirconium , titanium , materials science , electronic structure , band gap , electronic band structure , energy (signal processing) , crystallography , condensed matter physics , chemistry , computational chemistry , metallurgy , physics , optoelectronics , quantum mechanics
Energy band structure calculations for tin, titanium, zirconium, and hafnium dioxides are made according to the LMTO method. The values of cohesive energies as well as of the total and partial densities of states are calculated. The results are used for the analysis of the change of the forbidden gap width in the series of dioxides. Relative values of the cohesive energy for TiO 2 and SnO 2 are explained as a result of repulsion between the oxygen atoms forming pairs, and – in the case of SnO 2 – of the absence of hybridization between O2p‐ and d‐states as well.