Article: Structure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys
| Title | Structure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys | ||||||||||
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| Authors | Wang, Y1 Zahid, F1 Wang, J1 Guo, H1 2 | ||||||||||
| Issue Date | 2012 | ||||||||||
| Publisher | American 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?] DOI: http://dx.doi.org/10.1103/PhysRevB.85.224110 | ||||||||||
| Abstract | High-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. | ||||||||||
| ISSN | 1098-0121 2011 Impact Factor: 3.691 2011 SCImago Journal Rankings: 0.268 | ||||||||||
| DOI | http://dx.doi.org/10.1103/PhysRevB.85.224110 | ||||||||||
| ISI Accession Number ID | WOS:000305531900003
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 | References in Scopus | ||||||||||
| Grants | Theory, Modeling, and Simulation of Emerging Electronics |
| dc.contributor.author | Wang, Y | ||||||||||
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| dc.contributor.author | Zahid, F | ||||||||||
| dc.contributor.author | Wang, J | ||||||||||
| dc.contributor.author | Guo, H | ||||||||||
| dc.date.accessioned | 2012-07-16T09:49:11Z | ||||||||||
| dc.date.available | 2012-07-16T09:49:11Z | ||||||||||
| dc.date.issued | 2012 | ||||||||||
| dc.description.abstract | High-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.grant | Theory, Modeling, and Simulation of Emerging Electronics | ||||||||||
| dc.description.grantcode | 101181 | ||||||||||
| dc.description.nature | Link_to_subscribed_fulltext | ||||||||||
| dc.identifier.citation | Physical 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.doi | http://dx.doi.org/10.1103/PhysRevB.85.224110 | ||||||||||
| dc.identifier.hkuros | 200972 | ||||||||||
| dc.identifier.isi | WOS:000305531900003
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.issn | 1098-0121 2011 Impact Factor: 3.691 2011 SCImago Journal Rankings: 0.268 | ||||||||||
| dc.identifier.issue | 22 | ||||||||||
| dc.identifier.scopus | eid_2-s2.0-84862687145 | ||||||||||
| dc.identifier.uri | http://hdl.handle.net/10722/152809 | ||||||||||
| dc.identifier.volume | 85 | ||||||||||
| dc.language | eng | ||||||||||
| dc.publisher | American Physical Society. The Journal's web site is located at http://prb.aps.org/ | ||||||||||
| dc.publisher.place | United States | ||||||||||
| dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics | ||||||||||
| dc.relation.references | References in Scopus | ||||||||||
| dc.title | Structure and dielectric properties of amorphous high-κ oxides: HfO 2, ZrO 2, and their alloys | ||||||||||
| dc.type | Article |
Author Affiliations
- The University of Hong Kong
- McGill University