First-principles calculations to investigate the structural, electronic, optical anisotropy, and bonding properties of a newly synthesized ThRhGe equiatomic ternary intermetallic superconductor

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb2O7: An outstanding multifunctional material for green technology

“…The optical characteristics can also help to more properly understand the materials' electronic structure. [50,51] The frequency-dependent complex dielectric function that is taken into consideration when estimating the optical characteristics of all the structures is [50,53] 𝜀 (𝜔) = 𝜀 1 (𝜔) + 𝑖𝜀 2 (𝜔)…”

“…where, ε 1 (ω) and ε 2 (ω) are real and imaginary parts of the dielectric function, ε(ω). Kramers-Kronig transformations provide a way to calculate ε 1 (ω) from ε 2 (ω) as [50,53] 𝜀 1 (𝜔…”

“…where the primary magnitude of the integral part is denoted by P and ω defines the frequency of light. CASTEP formulation can be used to calculate Ɛ 2 (ω) by using the matrix elements of optical transitions between occupied and unoccupied electronic orbitals employed with Kramers-Kronig relation [50] 𝜀 2 (𝜔) = 2𝑒 2 𝜋 Ω𝜀 0…”

“…There is a significant amount of information in the bulk electronic band structure that may be used to explain many different physical characteristics of the material, including its optical and transport characteristics. [ 50,51 ] The band structure has been computed using the GGA in order to investigate the electronic properties of the studied material, CsLaNb 2 O 7 . The energy bands within the first Brillouin zone are displayed in reciprocal space and, for simplicity's sake, solely in the directions of greater symmetries since they represent the potential energies of an electron as a function of the wave vector.…”

“…The optical characteristics can also help to more properly understand the materials' electronic structure. [ 50,51 ] The frequency‐dependent complex dielectric function that is taken into consideration when estimating the optical characteristics of all the structures is [ 50,53 ] $$$$\begin{equation*} \varepsilon \left(\omega \right)={\varepsilon}_{1}\left(\omega \right)+i{\varepsilon}_{2}\left(\omega \right) \end{equation*}$$$$where, ε 1 (ω) and ε 2 (ω) are real and imaginary parts of the dielectric function, ε(ω).…”