Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation
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Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the present work, the structural, mechanical, electronic and optical properties of the Ruddlesden-Popper(RP) Ba3X2S7 (X = Zr, Hf, Ti) sulfides compounds have been investigated by means of first principles calculations. The generalized gradiend approximation has been used for modeling exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental values. Bulk modulus, shear modulus, Young's modulus Poisson's ratio, and Poisson's ratio from the calculated elastic constants for Ba3Zr2S7, Ba3Hf2S7, and Ba3Ti2S7 compounds, respectively have been obtained. The obtained electronic band structure for Ba3Zr2S7 and Ba3Hf2S7 compounds are semiconductor in nature, and the Ba3Ti2S7 compound also is metallic. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function and other optical functions along the x- and z- axes.
Açıklama
14th European Conference on the Applications of Polar Dielectrics (ECAPD) -- JUN 25-28, 2018 -- Moscow, RUSSIA
Anahtar Kelimeler
Ab-initio calculations, mechanical properties, electronic properties, optical properties
Kaynak
Ferroelectrics
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
544
Sayı
1
