Optical, electronic, and elastic properties of some A5B6C7 ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): first principle calculation
Taylor and Francis Inc.
22 - 34
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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.