https://sciold.ui.ac.ir/~sjalali/papers/P2014.5.pdf

Elastic constants of cubic crystals

Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal

We have calculated the mechanical and thermodynamical properties of selected hexagonal structures by using the optimized lattice parameters (a and c) from two-dimensional (2D) search of the equation of state (EOS) within the appropriate exchange–correlation functional. To overcome the deficiency of density functional theory (DFT) for compounds with localized electrons, a PBE + U approximation was used with our calculated effective U parameter. For calculating the elastic constants of hexagonal structure, the Hex-elastic package was used which is compatible with the highly accurate all electron full-potential (Linearized) augmented plane-wave plus local orbital [FP-(L)APW + lo] method as implemented in the WIEN2k code. The obtained results of the 2D-search of the EOS for the optimized lattice parameters (a and c) are in good agreement with the experimental data. This method clearly shows its superiority compared to the 1D-search of the EOS method. Furthermore, the obtained elastic constants by using the optimized lattice parameters (a and c) from the 2D-search, were in good agreement with the available experimental data and better than the previous theoretical calculations. Our calculations show that the PBE + U approximation improves the results for elastic constants. Consequently, we can claim the following predictions; first, we suggest the value of Poisson's ratio as a boundary condition to predict the type of bonds. Second, we make a one-to-one correspondence between two quantities, shear modulus and C55. Third, we predict the stiffness of the material from the Debye temperature and average sound velocity.

Mechanical and thermodynamical properties of hexagonal compounds at optimized lattice parameters from two-dimensional search of the equation of state

The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.

https://iopscience.iop.org/article/10.1088/1674-1056/21/3/037101/pdf

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd 2 Ga

Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds

The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. 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, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.

https://iopscience.iop.org/article/10.1088/1674-1056/21/9/097102/pdf

A. Yildirim

Papers

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd 2 Ga

Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure