<abstract xmlns="http://www.w3.org/1999/xhtml">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.</abstract>

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.

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

Laboratoire de Physique des Matériaux, Amar Telidji University of Laghouat, Algeria

Département de Physique, Abou Bakr Belkaid University of Tlemcen, Algeria

New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic

Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

We have calculated the electronic structure and physical properties of metal thiophosphate compounds InPS4 and AlPS 4by means of pseudopotential density...

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

Article Category: Research Article

Publicado en línea: 10 jun 2016

Páginas: 275 - 285

Recibido: 04 may 2015

Aceptado: 29 abr 2016

DOI: https://doi.org/10.1515/msp-2016-0060

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.