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Computational DFT Study of ZrSiO4 Polymorphs: Microelectronic, Nuclear Safety and Geological Implications

Published online by Cambridge University Press:  26 February 2011

Anatoli Korkin ,
Hideyuki Kamisaka ,
Koichi Yamashita ,
Andrey Safonov  and
Alexander Bagatur'yants
Anatoli Korkin
Affiliation:
[email protected], Nano and Giga Solutions, Inc., 1683 E. Spur St, Gilbert, Arizona, 85296, United States, 480-539-4754, 480-5394754
Hideyuki Kamisaka
Affiliation:
[email protected], University of Tokyo, Chemical Systems Engineering, Japan
Koichi Yamashita
Affiliation:
[email protected], University of Tokyo, Chemical Systems Engineering, Japan
Andrey Safonov
Affiliation:
[email protected], Russian Academy of Sciences, Photochemistry Center, Russian Federation
Alexander Bagatur'yants
Affiliation:
[email protected], Russian Academy of Sciences, Photochemistry Center, Russian Federation
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Abstract

Zirconium silicate is an extremely durable materials with the variety of useful optical and electronic properties and broad range of existing and potential applications. Using Density Functional Theory (DFT) in local density approximation (LDA) and generalized gradient approximation (GGA) with plane wave (PW) basis set we have revealed eight new polymorphs of ZrSiO4 within the energy range ∼1 eV above the most stable zircon which have higher and lower density than experimentally known zircon and reidite. Two structures, which have both silicon and zirconium atoms six-fold coordinated, orthorhombic AlTaO4-like (alumotantite) and monoclinic PbWO4-like (raspite), have similar energies at GGA level ∼0.35 eV above reidite and density intermediate between zircon and reidite. Among two low-density structures, which can be potentially revealed experimentally in the nanocrystalline thin films, the orthorhombic CaSO4-like form has energy similar to reidite but much lower density. We also conducted a comparative study of existing ZrO2 and SiO2 polymorphs, which demonstrates the higher accuracy of GGA approach.

Keywords

electronic materialcrystallographic structuredielectric
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 894: Symposium LL – Combinatorial Methods and Informatics in Materials Science , 2005 , 0894-LL08-03
Copyright
Copyright © Materials Research Society 2006

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