Optical, electronic, and elastic properties of some A⁵B⁶C⁷ ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

ABSTRACT

In present paper, we focus on the structural, mechanical, electronic, and optical properties for the A⁵B⁶C⁷(A = Sb, Bi; B = Te, Se; S; C = I, Br, Cl) compounds using the density functional methods in generalized gradient approximation. The lattice parameters, mechanical properties, electronic bands structures and the partial densities of states corresponding to the band structures, and optical properties are presented and analysed. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.

KEYWORDS:

• Electronic properties
• band structure
• ferroelectrics

Funding

This work is supported by the projects DPT-HAMIT and NATO-SET-193, and one of the authors (Ekmel Ozbay) also acknowledges partial support from the Turkish Academy of Sciences.