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Article: Structure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys

TitleStructure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys
Authors
Issue Date2012
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2012, v. 85 n. 22 How to Cite?
AbstractHigh-κ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants of bulk amorphous metal oxides by a combined approach of classical molecular dynamics (MD), for structure evolution, and quantum mechanical first-principles density function theory (DFT), for electronic structure analysis. Using classical MD based on the Born-Mayer-Buckingham potential function within a melt and quench scheme, amorphous structures of high-κ metal oxides Hf 1-xZr xO 2 with different values of the concentration x are generated. The coordination numbers and the radial distribution functions of the structures are in good agreement with the corresponding experimental data. We then calculate the lattice dielectric constants of the materials from quantum mechanical first principles, and the values averaged over an ensemble of samples agree well with the available experimental data and are very close to the dielectric constants of their cubic form. © 2012 American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/152809
ISSN
2014 Impact Factor: 3.736
2014 SCImago Journal Rankings: 2.334
ISI Accession Number ID
Funding AgencyGrant Number
University Grant Council of the Government of HKSARAoE/P-04/08
HKU
NSERC of Canada
CIFAR
Funding Information:

We would like to thank H. Z. Shao of Fudan University, C. Yin of DEC, and J. N. Zhuang of the University of Hong Kong for useful discussions. This work is supported by the University Grant Council (Contract No. AoE/P-04/08) of the Government of HKSAR, the Small Project Funding of HKU (YW), NSERC of Canada (HG), and CIFAR (HG).

References
Grants

 

DC FieldValueLanguage
dc.contributor.authorWang, Yen_HK
dc.contributor.authorZahid, Fen_HK
dc.contributor.authorWang, Jen_HK
dc.contributor.authorGuo, Hen_HK
dc.date.accessioned2012-07-16T09:49:11Z-
dc.date.available2012-07-16T09:49:11Z-
dc.date.issued2012en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2012, v. 85 n. 22en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/152809-
dc.description.abstractHigh-κ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants of bulk amorphous metal oxides by a combined approach of classical molecular dynamics (MD), for structure evolution, and quantum mechanical first-principles density function theory (DFT), for electronic structure analysis. Using classical MD based on the Born-Mayer-Buckingham potential function within a melt and quench scheme, amorphous structures of high-κ metal oxides Hf 1-xZr xO 2 with different values of the concentration x are generated. The coordination numbers and the radial distribution functions of the structures are in good agreement with the corresponding experimental data. We then calculate the lattice dielectric constants of the materials from quantum mechanical first principles, and the values averaged over an ensemble of samples agree well with the available experimental data and are very close to the dielectric constants of their cubic form. © 2012 American Physical Society.en_HK
dc.languageengen_US
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_HK
dc.rightsReview B (Condensed Matter and Materials Physics). Copyright © American Physical Society.-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleStructure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloysen_HK
dc.typeArticleen_HK
dc.identifier.emailZahid, F: fzahid@hku.hken_HK
dc.identifier.authorityZahid, F=rp01472en_HK
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1103/PhysRevB.85.224110en_HK
dc.identifier.scopuseid_2-s2.0-84862687145en_HK
dc.identifier.hkuros200972en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-84862687145&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume85en_HK
dc.identifier.issue22en_HK
dc.identifier.isiWOS:000305531900003-
dc.publisher.placeUnited Statesen_HK
dc.relation.projectTheory, Modeling, and Simulation of Emerging Electronics-
dc.identifier.scopusauthoridWang, Y=54975203200en_HK
dc.identifier.scopusauthoridZahid, F=8568996000en_HK
dc.identifier.scopusauthoridWang, J=55223107000en_HK
dc.identifier.scopusauthoridGuo, H=16236337600en_HK

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