File Download
 
Links for fulltext
(May Require Subscription)
 
Supplementary

Article: Structure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys
  • Basic View
  • Metadata View
  • XML View
TitleStructure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys
 
AuthorsWang, Y1
Zahid, F1
Wang, J1
Guo, H1 2
 
Issue Date2012
 
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
 
CitationPhysical Review B - Condensed Matter And Materials Physics, 2012, v. 85 n. 22 [How to Cite?]
DOI: http://dx.doi.org/10.1103/PhysRevB.85.224110
 
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.
 
ISSN1098-0121
2013 Impact Factor: 3.664
2013 SCImago Journal Rankings: 2.143
 
DOIhttp://dx.doi.org/10.1103/PhysRevB.85.224110
 
ISI Accession Number IDWOS:000305531900003
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).

 
ReferencesReferences in Scopus
 
GrantsTheory, Modeling, and Simulation of Emerging Electronics
 
DC FieldValue
dc.contributor.authorWang, Y
 
dc.contributor.authorZahid, F
 
dc.contributor.authorWang, J
 
dc.contributor.authorGuo, H
 
dc.date.accessioned2012-07-16T09:49:11Z
 
dc.date.available2012-07-16T09:49:11Z
 
dc.date.issued2012
 
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.
 
dc.description.naturepublished_or_final_version
 
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2012, v. 85 n. 22 [How to Cite?]
DOI: http://dx.doi.org/10.1103/PhysRevB.85.224110
 
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.85.224110
 
dc.identifier.hkuros200972
 
dc.identifier.isiWOS:000305531900003
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).

 
dc.identifier.issn1098-0121
2013 Impact Factor: 3.664
2013 SCImago Journal Rankings: 2.143
 
dc.identifier.issue22
 
dc.identifier.scopuseid_2-s2.0-84862687145
 
dc.identifier.urihttp://hdl.handle.net/10722/152809
 
dc.identifier.volume85
 
dc.languageeng
 
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
 
dc.publisher.placeUnited States
 
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physics
 
dc.relation.projectTheory, Modeling, and Simulation of Emerging Electronics
 
dc.relation.referencesReferences in Scopus
 
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 alloys
 
dc.typeArticle
 
<?xml encoding="utf-8" version="1.0"?>
<item><contributor.author>Wang, Y</contributor.author>
<contributor.author>Zahid, F</contributor.author>
<contributor.author>Wang, J</contributor.author>
<contributor.author>Guo, H</contributor.author>
<date.accessioned>2012-07-16T09:49:11Z</date.accessioned>
<date.available>2012-07-16T09:49:11Z</date.available>
<date.issued>2012</date.issued>
<identifier.citation>Physical Review B - Condensed Matter And Materials Physics, 2012, v. 85 n. 22</identifier.citation>
<identifier.issn>1098-0121</identifier.issn>
<identifier.uri>http://hdl.handle.net/10722/152809</identifier.uri>
<description.abstract>High-&#954; 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-&#954; 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. &#169; 2012 American Physical Society.</description.abstract>
<language>eng</language>
<publisher>American Physical Society. The Journal&apos;s web site is located at http://prb.aps.org/</publisher>
<relation.ispartof>Physical Review B - Condensed Matter and Materials Physics</relation.ispartof>
<rights>Review B (Condensed Matter and Materials Physics). Copyright &#169; American Physical Society.</rights>
<rights>Creative Commons: Attribution 3.0 Hong Kong License</rights>
<title>Structure and dielectric properties of amorphous high-&#954; oxides: HfO 2, ZrO 2, and their alloys</title>
<type>Article</type>
<description.nature>published_or_final_version</description.nature>
<identifier.doi>10.1103/PhysRevB.85.224110</identifier.doi>
<identifier.scopus>eid_2-s2.0-84862687145</identifier.scopus>
<identifier.hkuros>200972</identifier.hkuros>
<relation.references>http://www.scopus.com/mlt/select.url?eid=2-s2.0-84862687145&amp;selection=ref&amp;src=s&amp;origin=recordpage</relation.references>
<identifier.volume>85</identifier.volume>
<identifier.issue>22</identifier.issue>
<identifier.isi>WOS:000305531900003</identifier.isi>
<publisher.place>United States</publisher.place>
<relation.project>Theory, Modeling, and Simulation of Emerging Electronics</relation.project>
<bitstream.url>http://hub.hku.hk/bitstream/10722/152809/1/Content.pdf</bitstream.url>
</item>
Author Affiliations
  1. The University of Hong Kong
  2. McGill University