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1 Materials Science Poland

1 2016

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Electronic structure, first and second order physical properties of MPS4: a theoretical study

Dahame T., Bentria B., Faraoun H., Benghia A., Reshak A. H.

Materials Science Poland

2016

Vol. 34, No. 2

275--285

We have calculated the electronic structure and physical properties of metal thiophosphate compounds InPS4 and AlPS 4by means of pseudopotential density functional theory (DFT) coupled with the modern theory of polarization. The targeted physical properties are ﬁrst and second order optical properties as well as elastic, piezoelectric and electro-optic coefﬁcients. Furthermore, population analysis is presented in order to evaluate the covalent-ionic character of the constituent bonds. The calculated elastic constants, refractive indices and second order optical coefﬁcients of InPS4 are in good agreement with experimental values. With the absence of any theoretical or experimental physical properties of AlPS4, we predict that this compound has high piezoelectric coefﬁcients with d14 = − 73.82 pm/V, d25 = − 10.96 pm/V and d36 = 28.19 pm/V.