Insight into the structural, optoelectronic, and thermoelectric properties of Fe₂HfSi Heusler by DFT investigation

Abstract

At high pressure, the pressure dependencies of the structural, electronic, optical, and thermoelectric properties of Fe2HfSi Heusler were calculated using the FP-LAPW method within the framework of the density functional theory.

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications

“…Figure 6b shows the C p of TlTaO 3 .The C p curves begin by being initially sharply enhanced for various pressures, as seen in Figure 6b. But ultimately, the curves' growth rate slows only acoustic vibrations can induce vibrational excitations at low temperatures 51 . Therefore, the influence of temperature and pressure fluctuations on heat capacity is identical.…”

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

“…The sign of the Cauchy pressure, whether positive or negative, serves as a discerning factor for identifying the nature of the crystal bonds, with positive values indicative of ionic bonds and negative values pointing to covalent bonds. The VFeZ (Z = N and P) compounds have positive values for the Cauchy pressures which demonstrate their ionic nature [4, 55, 56]. While A = 1 suggests isotropic crystals and other than it shows anisotropy [57].…”

Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

“…The optical properties of these compounds such as refractive index n ( ω ), extinction coefficient k ( ω ), optical conductivity σ ( ω ), and absorption coefficient α ( ω ) are determined using the real and imaginary part of the complex dielectric function ε ( ω ) = ε 1 ( ω ) + i ε 2 ( ω ). 58–60 The dielectric function ε ( ω ) depicts how electromagnetic radiation interacts with a given material and how the material responds to it. The value of ε 1 ( ω ) and ε 2 ( ω ) can be evaluated using the following relations:in which V is the unit cell volume, m is the mass of electron, e is its electronic charge, | kn is the crystal wave function, p is the momentum operator, f ( kn ) is the Fermi–Dirac distribution function, and ℏ ω is the incident photon energy.…”