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

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. 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 Fe2HfSi 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 Fe2HfSi 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, Fe2HfSi functional material may aid in the development of new energy harvesting and optoelectronic technologies.

First-Principles Study on Electronic, Magnetic, Optical, Mechanical, and Thermodynamic Properties of Semiconducting Gadolinium Phosphide in GGA, GGA+U, mBJ, GGA+SOC and GGA+SOC+U approaches.

In the current article, the electronic, magnetic, and optical properties of GdP in the hypothetical zinc blende structure have been discussed by using GGA, GGA+U, mBJ, GGA+SOC, and GGA+SOC+U approaches. The energy vs volume plots in the three magnetic states suggest the ferromagnetic phase to be the stable phase of GdP. The cohesive energy calculated for GdP is negative, suggesting the stability of the compound. The electronic band structure calculations predict the binary GdP to be a direct bandgap conventional semiconductor. The optical properties confirm the semiconducting properties of GdP, and the bandgap formation follows Penn's criteria. The elastic constants also confirm the stability of the compound with ductile nature. The thermodynamic properties including Debye temperature, entropy, and specific heat capacity are studied under varying hydrostatic pressures taking into account the quasi-harmonic Debye model. The doping of Cu in the supercell of GdP results in the compound to exhibit half-metallic ferromagnetic properties. The magnetic moments calculated for CuxGd1-xP (x = 0.25) are integer-valued backing its half-metallic character and fit excellent with the Slauter-Pauling rule Zt-8. GdP in the zinc blende structure can prove a potential candidate for optoelectronic devices having better reflectivity in the UV region whereas its doped compounds have the potential to exhibit half-metallic properties useful in spintronics.