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.