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Classification of octet AB-type binary compounds using dynamical charges [electronic resource] : A materials informatics perspective

Published
Washington, D.C. : United States. Dept. of Energy, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 17,504 : digital, PDF file
Additional Creators
Los Alamos National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.
Report Numbers
E 1.99:la-ur--15-24237
la-ur--15-24237
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Note
Published through SciTech Connect.
12/03/2015.
"la-ur--15-24237"
"srep17504"
Scientific Reports 5 ISSN 2045-2322 AM
G. Pilania; J. E. Gubernatis; T. Lookman.
Funding Information
AC52-06NA25396
View MARC record | catkey: 24064022