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.

Investigation of structural, electronic, magnetic and half-metallic properties in ternary zinc blende CrMoO and ScMoO by GGA and GGA+U method: First principles study.

First principles calculations of zinc blende CrMoO and ScMoO in GGA and GGA + U methods are presented. Ferromagnetic states are predicted to be more stable than that of nonmagnetic and antiferromagnetic phases. CrMoO exhibits metallic properties in GGA method, whereas in GGA + U, it exhibits half-metallic ferromagnetism (HMF).