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Titanium oxides and silicates as high‐κ dielectrics: A first‐principles investigation
Author(s) -
Rignanese G.M.,
Rocquefelte X.,
Gonze X.,
Pasquarello Alfredo
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20339
Subject(s) - hafnia , rutile , tetragonal crystal system , materials science , density functional theory , dielectric , crystal structure , titanium , chemistry , cubic zirconia , computational chemistry , crystallography , metallurgy , organic chemistry , ceramic , optoelectronics
Using density functional theory, we investigate the structural, vibrational, and dielectric properties of titanium oxides and silicates, which have attracted considerable attention in the framework of the quest for alternative high‐κ materials. For the oxides, three crystalline phases of titanium dioxide are considered. The first two are hypothetical; they are obtained by similarity with the cubic and tetragonal structure of zirconia ZrO 2 or hafnia HfO 2 . The third is the rutile, a crystal that occurs naturally. For the silicates, we analyze a hypothetical TiSiO 4 structure constructed by analogy with crystalline ZrSiO 4 and HfSiO 4 (zircon and hafnon). © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005