Classification of oxide compounds through data-mining density of states spectra

Journal of the American Ceramic Society

Volumn 94, Issue 9, 2011, Pages 2974-2980

  Broderick, Scott R ^a   Aourag, Hafid ^b   Rajan, Krishna ^a  

^a Iowa State University of Science and Technology   (United States)

^b UNIVERSITY OF TLEMCEN   (Algeria)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY OF STATE; MULTIVARIATE ANALYSIS METHODS; OXIDE COMPOUNDS; OXIDE SYSTEMS; PATTERN RECOGNITION TECHNIQUES; SIGNIFICANT IMPACTS;

CHEMICAL ANALYSIS; CRYSTAL SYMMETRY; DATA MINING; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FEATURE EXTRACTION; HAFNIUM OXIDES; MULTIVARIANT ANALYSIS; PATTERN RECOGNITION SYSTEMS; STOICHIOMETRY;

CRYSTAL CHEMISTRY;

EID: 80053018651     PISSN: 00027820     EISSN: 15512916     Source Type: Journal    
DOI: 10.1111/j.1551-2916.2011.04476.x     Document Type: Article

References (24)

1. G. D. Wilk, R. M. Wallace, and, J. M. Anthony, " High-k Gate Dielectrics: Current Status and Materials Properties Considerations," J. Appl. Phys., 89, 5243 (2001).
2. E. P. Gusev, E. Cartier, D. A. Buchanan, M. Gribelyuk, M. Copel, H. Okorn-Schmidt, and, C. D'Emic, " Ultrathin High-K Metal Oxides on Silicon: Processing, Characterization and Integration Issues," Microelectron. Eng., 59, 341-9 (2001).
3. X. Zhao, and, D. Vanderbilt, " First-Principles Study of Structural, Vibrational, and Lattice Dielectric Properties of Hafnium Oxide," Phys. Rev. B, 65, 233106 (2002).
4. 2," J. Phys. Chem. A, 109, 11521-5 (2005). (Pubitemid 43081382)
5. G.-M. Rignanese, X. Gonze, G. Jun, K. Cho, and, A. Pasquarello, " First-Principles Investigation of High-k Dielectrics: Comparison Between the Silicates and Oxides of Hafnium and Zirconium," Phys. Rev. B, 69, 184301 (2004).
6. F. A. Cotton, G. Wilkinson, C. A. Murillo, and, M. Bochmann, Advanced Inorganic Chemistry. John Wiley & Sons, New York, 2000.
7. S. R. Broderick, H. Aourag, and, K. Rajan, " Data Mining Density of States Spectra for Crystal Structure Classification: An Inverse Problem Approach," Stat. Anal. Data Mining, 1, 353-60 (2009).
8. P. Hohenberg, and, W. Kohn, " Inhomogeneous Electron Gas," Phys. Rev., 136 [3B] B864 (1964).
9. M. Finnis, Interatomic Forces in Condensed Matter. Oxford University Press, Oxford, 2003.
10. D. J. Singh, and, L. Nordstrom, Planewaves, Pseudopotentials, and The LAPW Method, 2nd edition, Springer, Berlin, 2006.
11. P. Blaha, and, K. Schwarz, Wien2K. Vienna University of Technology, Austria, 2002.
12. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and, C. Fiolhais, " Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation," Phys. Rev. B, 46 [11] 6671 (1992).
13. R. Terki, G. Bertrand, H. Aourag, and, C. Coddet, " Structural and Electronic Properties of Zirconia Phases: A FP-LAPW Investigations," Mater. Sci. Semicond. Process., 9 [6] 1006-13 (2006). (Pubitemid 46073855)
14. 7," Physica B, 392, 341-7 (2007).
15. 2 from Computational Study," Mater. Lett., 62, 1484-6 (2008). (Pubitemid 351200524)
16. J. R. Nowers, S. R. Broderick, K. Rajan, and, B. Narasimhan, " Combinatorial Methods and Informatics Provide Insight to Physical Properties and Structure Relationships with IPN Formation," Macromol. Rapid Commun., 28, 972-6 (2007). (Pubitemid 47252073)
17. C. Suh, K. Rajan, B. M. Vogel, B. Narasimhan, and, S. K. Mallapragada, " Informatics Methods for Combinatorial Materials Science "; pp. 109-19 in Combinatorial Materials Science, Edited by, S. K. Mallapragada, B. Narasimhan, and, M. D. Porter,. John Wiley-Interscience, Hoboken, NJ, 2007.
18. B. K. Alsberg, M. K. Winson, and, D. B. Kell, " Improving the Interpretation of Multivariate and Rule Induction Models by Using a Peak Parameter Representation," Chemom. Intell. Lab. Syst., 36 [2] 95-109 (1997). (Pubitemid 27195746)
19. M. E. Pate, M. K. Turner, N. F. Thornhill, and, N. J. Titchener-Hooker, " Principal Component Analysis of Nonlinear Chromatography," Biotechnol. Prog., 20 [1] 215-22 (2004). (Pubitemid 38204191)
20. F. Westad, and, H. Martens, " Shift and Intensity Modeling in Spectroscopy-General Concept and Applications," Chemom. Intell. Lab. Syst., 45 [1-2] 361-70 (1999). (Pubitemid 29087065)
21. C. Suh, A. Rajagopalan, X. Li, and, K. Rajan, " The Application of Principal Component Analysis to Materials Science Data," Data Sci. J., 1 [1] 19-26 (2002).
22. A. Daffertshofer, C. J. C. Lamoth, O. G. Meijer, and, P. J. Beek, " PCA in Studying Coordination and Variability: A Tutorial," Clin. Biomechanics, 19 [4] 415-28 (2004).
23. L. Ericksson, E. Johansson, N. Kettaneh-Wold, and, S. Wold, Multi- and Megavariate Data Analysis: Principles, Applications. Umetrics AB, Umea, 2001.
24. H. Berthiaux, V. Mosorov, L. Tomczak, C. Gatumel, and, J. F. Demeyre, " Principal Component Analysis for Characterising Homogeneity in Powder Mixing Using Image Processing Techniques," Chem. Eng. Process., 45 [5] 397-403 (2006). (Pubitemid 43121076)