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At high pressure, the pressure dependencies of the structural, electronic, optical, and thermoelectric properties of Fe 2 HfSi Heusler were calculated using the FP-LAPW method within the framework of the density functional theory. The calculations were carried out using the modified Becke-Johnson (mBJ) scheme. Our calculations showed that the Born mechanical stability criteria confirmed the mechanical stability in the cubic phase. Further, through Poisson and Pugh's ratios critical limits, the findings of the ductile strength were computed. At a pressure of 0 GPa, the indirect nature of the material may be deduced from the electronic band structures of Fe 2 HfSi as well as the estimations for its density of states. Under pressure, the real and imaginary dielectric function responses, optical conductivity, absorption coefficient, energy loss function, refractive index, reflectivity, and extinction coefficient were computed in the 0-12 eV range. Using semi-classical Boltzmann theory, a thermal response is also studied. As the pressure rises, the Seebeck coefficient decreases, while the electrical conductivity rises. The figure of merit ( ZT ) and Seebeck coefficients were determined at temperatures of 300 K, 600 K, 900 K, and 1200 K in order to better understand the thermoelectric properties of a material at these different temperatures. Despite the fact that the ideal Seebeck coefficient for Fe 2 HfSi was discovered at 300 K and was determined to be superior to that reported previously. Materials with a thermoelectric reaction has been shown to be suitable for reusing waste heat in systems. As a result, Fe 2 HfSi functional material may aid in the development of new energy harvesting and optoelectronic technologies., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl 3 and InBeCl 3 are carried out using Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software. Structurally the compounds of interest are found to be stable. Both compounds possess elastic stability, anisotropy, and ductility determined by the elastic studies. The electronic-band structure analysis shows the semiconductor nature of GaBeCl 3 and InBeCl 3 compounds with indirect band gaps of ∼3.08 eV for GaBeCl 3 and ∼2.04 eV for InBeCl 3 along with the symmetrical points from ( X - Γ ). The calculated total density of states (TDOS) and partial density of states (PDOS) of these compounds reveal that for the GaBeCl 3 compound, the contribution of Ga (4p) and Cl (3p) orbital states in the valence, as well as the conduction band, is dominant. While for InBeCl 3 , the contribution of Cl (3p) states as well as In (5s) is large in the valence band and in that of Cl (3p-states) states in the conduction band. The type of chemical bonding is found to be ionic in both compounds. The optical properties i.e. , the real ( ε 1 ( ω )) and imaginary ( ε 2 ( ω )) parts of dielectric function, refractive index n ( ω ), optical reflectivity R ( ω ), optical conductivity σ ( ω ), absorption coefficient α ( ω ), energy loss L ( ω ) and electron extinction coefficient k ( ω ) are also discussed in terms of optical spectra. It is reported that n ( ω ) and k ( ω ) exhibit the same characteristics as ε 1 ( ω ) and ε 2 ( ω ) respectively. Efficient application of these materials can be seen in semiconducting industries and many modern electronic devices., Competing Interests: There are no conflicts of interest., (This journal is © The Royal Society of Chemistry.)