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

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Shchepanskyi P., Gaba V., Stadnyk V., Rudysh M., Brezvin R., Piasecki M.

Acta Physica Polonica A

2018

vol. 133

issue 4

819-823

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.

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1 Acta Physica Polonica A

1 2018

1 Brezvin R.

1 Gaba V.

1 Piasecki M.

1 Rudysh M.

1 Shchepanskyi P.

1 Stadnyk V.

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