Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

Abstract

We have performed a first principles study of the structural, elastic and electronic properties of orthorhombic SnS and GeS compounds using the density functional theory within the local density approximation. The second‐order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, Debye temperature, and hardness have also been estimated in the present work. All of the calculated modulus and Poisson's ratio for SnS were less than the same parameters for GeS. Our calculations have discovered the large anisotropy of elastic parameters in the (100) and (010)‐planes for both compounds. The band structures of orthorhombic SnS and GeS have been calculated along high symmetry directions in the first Brillouin zone (BZ). The calculation results for the band gap of Sn(Ge)S gave Eg = 0.256 eV (0.852 eV) and has an indirect character for an interband transition. The real and imaginary parts of dielectric functions and (by using these results) the optical constant such as energy‐loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. All of the principal features and singularities of the dielectric functions for both compounds were found in the energy region between 2 eV and 20 eV. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Lone-Pair Origins of Polymorphism: Sn Monochalcogenides as a Case Study

“…All phases satisfied the Born stability criteria, validating their mechanical stability. Our calculations of the elastic properties of α- Pnma and π-cubic SnS and SnSe are comparable to the results of previous DFT calculations. − The bulk ( B ), shear ( G ), and Young’s ( E ) moduli, and the ratio B / G of the stable structures of SnS and SnSe are summarized in Table to represent their stability and hardness. Layered structures of SnS and SnSe (α- Pnma , γ- Pnma , Cmc 2 1 , P 2 1 / m , and type-γ P 2 1 / m ) exhibit anisotropic behavior.…”

Determining the Out-of-Plane Longitudinal Sound Speed in GeS by Broadband Time-Domain Brillouin Scattering

“…By substitution of these values, the elastic constant C was calculated to be (69 ± 7) GPa. Koc et al , calculated a value of C = 169.08 GPa using first-principles, where C = C 22 according to their selection of unit cell axes. This value of C implies a sound speed of approximately 6300 m/s, leading to a relative error in the determination of the sound speed, represented by true| normalΔ v L v normalL true| of 0.44 (44%).…”

“…44 By substitution of these values, the elastic constant C was calculated to be (69 ± 7) GPa. Koc et al 44,48…”

DFT calculations of the structural, elastic, and electronic properties of (Bi1−xFex)2Te3 chalcogenides

“…ν m was calculated from the elastic constants to obtain the Debye temperature (θ D ) which is an important parameter coupled to some physical properties of materials, such as the melting temperature and specific heat. ν m was calculated as [85,86]:…”