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.