Abstract
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.
Highlights
Compounds studied here, except panel (b) where (Eh, C) experimental data for only 69 of the 82 compounds was available[5]
We propose a more relevant feature pair viz. the difference of the Born charges in the fourfold and sixfold coordinated octets (Δ Z*) and Harrison’s bond polarity. We demonstrate that this feature pair works remarkably well in separating compounds with rocksalt and non-rocksalt crystal structures in a supervised machine learning task
The binary compound semiconductors are known to crystallize in zincblende (ZB), wurtzite (WZ), rocksalt (RS), cesium chloride (CsCl), and diamond cubic (DC) crystal structures, with RS being the most common structure
Summary
Compounds studied here, except panel (b) where (Eh, C) experimental data for only 69 of the 82 compounds was available[5]. Similar to past efforts[2,3,4,5,6,7,8,9,10,11,12], our work here on the octets focuses on identification of effective features to classify or predict crystal structures in the octets The first such scheme was proposed by Mooser and. Pettifor[10], which allows a single two-dimensional structure map (χa, χb) to be plotted for all binary compounds with a given stoichiometry ABn. Pettifor’s chemical scale χ, further evolved into M, the Pettifor’s Mendeleev number[11,12]. This number allows a single two-dimensional structure plot for all AB solids
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