The Influence of Partial Isomorphic Substitution on Electronic and Optical Parameters of ABSO₄ Group Crystals

• Authors: P. Shchepanskyi , V. Gaba , V. Stadnyk , M. Rudysh , R. Brezvin , M. Piasecki
• Languages of publication: EN

Abstracts

EN

First principles calculations of band energy, density of states and dielectric function of K_{1.75}(NH₄)_{0.25}SO₄ single crystals in Pnma structure is performed in the framework of density functional theory. In order to describe the exchange-correlation interaction the general gradient approximation and local density approximation are used. Character and genesis of main energy bands of the crystal are discussed and comparison with data set for K₂SO₄ isomorphic crystal performed. The influence of partial isomorphic substitution K→ NH₄ found itself mainly in altering the bottom of conduction band and decrease of band gap value. From the dielectric functions dependences, the refractive indices dispersion and absorption coefficient spectra are deduced. Obtained refractive indices satisfactorily agree with experimental data in the visible spectrum region.

Keywords

EN

71.20.-b; 77.84.-s; 77.84.Bw

Discipline

• 77.84.-s: Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials(for nonlinear optical materials, see 42.70.Mp; for dielectric materials in electrochemistry, see 82.45.Un)
• 77.84.Bw: Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.
• 71.20.-b: Electron density of states and band structure of crystalline solids

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 4
• Pages: 819-823

Dates

published

2018-04

Contributors

author

P. Shchepanskyi

• Faculty of Physics, Ivan Franko National University of Lviv, 8 Kyrylo-and-Mefodii Str., UA-79005 Lviv, Ukraine
• Institute of Physics, Jan Dlugosz Academy, Armii Krajowej 13/15, PL-42201, Czestochowa, Poland

author

V. Gaba

• National University "Lviv Politechnic", 5 Mitropolit Andrei Str., UA-79013 Lviv, Ukraine

author

V. Stadnyk

• Faculty of Physics, Ivan Franko National University of Lviv, 8 Kyrylo-and-Mefodii Str., UA-79005 Lviv, Ukraine

author

M. Rudysh

• Faculty of Physics, Ivan Franko National University of Lviv, 8 Kyrylo-and-Mefodii Str., UA-79005 Lviv, Ukraine
• Institute of Physics, Jan Dlugosz Academy, Armii Krajowej 13/15, PL-42201, Czestochowa, Poland

author

R. Brezvin

• Faculty of Physics, Ivan Franko National University of Lviv, 8 Kyrylo-and-Mefodii Str., UA-79005 Lviv, Ukraine

author

M. Piasecki

• Institute of Physics, Jan Dlugosz Academy, Armii Krajowej 13/15, PL-42201, Czestochowa, Poland

References

• [1] M.O. Romanyuk, B. Andriyevsky, O. Kostetsky, M.M. Romanyuk, V. Stadnyk, Condens. Matter Phys. 5, 586 (2002) , doi: 10.5488/CMP.5.3.579
• [2] M.O. Romanyuk, M.M. Romanyuk, Ferroelectrics 317, 57 (2005) , doi: 10.1080/00150190590963444
• [3] P.A. Shchepanskyi, O.S. Kushnir, V.Yo. Stadnyk, A.O. Fedorchuk, M.Ya. Rudysh, R.S. Brezvin, P.Yu. Demchenko, A.S. Krymus, Ukr. J. Phys. Opt. 18, 187 (2017) , doi: 10.3116/16091833/18/4/187/2017
• [4] C. González-Silgo, X. Solans, C. Ruiz-Pérez, M.L. Martínez-Sarrión, L. Mestres, E. Bocanegra, Condens. Matter 9, 2657 (1997) , doi: 10.1088/0953-8984/9/12/012
• [5] B. Andriyevsky, M. Jaskolski, V.Y. Stadnyk, M.O. Romanyuk, Z.O. Kashuba, M.M. Romanyuk, Computat. Mater. Sci. 79, 442 (2013) , doi: 10.1016/j.commatsci.2013.06.048
• [6] B. Andriyevsky, W. Ciepluch-Trojanek, V. Stadnyk, M. Tuzyak, M. Romanyuk, V. Kurlyak, J. Phys. Chem. Solids 68, 1892 (2007) , doi: 10.1016/j.jpcs.2007.05.017
• [7] O.V. Bovgyra, V.Y. Stadnyk, O.Z. Chyzh, Phys. Solid State 48, 1200 (2006) , doi: 10.1134/S1063783406070080
• [8] M.Ya. Rudysh, M.G. Brik, O.Y. Khyzhun, A.O. Fedorchuk, I.V. Kityk, P.A. Shchepanskyi, V.Yo. Stadnyk, G. Lakshminarayana, R.S. Brezvin, Z. Bak, M. Piasecki, RSC Adv. 7, 6889 (2017) , doi: 10.1039/C6RA27386F
• [9] M.Ya. Rudysh, V.Yo. Stadnyk, R.S. Brezvin, P.A. Shchepanskii, Condens. Matter Phys. 57, 50 (2015) , doi: 10.1134/S1063783415010254
• [10] A.Abu-El-Fadl, S. Bin Anooz, Cryst. Res. Technol. 41, 487 (2006) , doi: 10.1002/crat.200510610
• [11] B.V. Andriyevsky, V.Yu. Kurlyak, N.A. Romanyuk, Bull. Acad. Sci. USSR Phys. Ser. 53, 1335 (1989)
• [12] Castep Guide, materials studio 8.0, BIOVIA, Dassault Systèmes, 2014 http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/pdfs/castep.htm
• [13] Sonali Saha, T.P. Sinha, Abhijiti Mookerjee, Phys. Rev. B 62, 8828 (2000) , doi: 10.1103/PhysRevB.62.8828

Identifiers

DOI

10.12693/APhysPolA.131.819