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

• Published in: Scientific reports Vol. 5; no. 1; p. 17504
• Main Authors: Pilania, G., Gubernatis, J. E., Lookman, T.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 03.12.2015; Nature Publishing Group
• Subjects: 639/301/1034/1038; 639/301/119/995; Classification; Crystal structure; electronic properties and materials; electronic structure; Humanities and Social Sciences; Informatics; MATERIALS SCIENCE; multidisciplinary; Polarity; Science
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/srep17504

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. Finally, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.