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

• Autorzy: Dahame T. , Bentria B. , Faraoun H. , Benghia A. , Reshak A. H.

Identyfikatory

DOI

10.1515/msp-2016-0060

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

metal thiophosphate; DFT; optical; elastic; piezoelectric; electrooptic properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2016
• Tom: Vol. 34, No. 2
• Strony: 275--285
• Opis fizyczny: Bibliogr. 37 poz., rys., tab.

Twórcy

autor

Dahame T.

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

autor

Bentria B.

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

autor

Faraoun H.

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

autor

Benghia A.

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

autor

Reshak A. H.

• 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

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.