Fig. 4: Electronic structure and magnetic properties of FeCo2Si0.5Al0.5 and Zn0.15Cd0.85S systems.
From: Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model
a Comparison of the DOS for the initial structure (light-gray shading), SBA-relaxed structure (light-bule shading) and ground state structure (light-purple shading) for FeCo2Si0.5Al0.5 system. b The band gap and magnetic moment difference for the initial structures and SBA-relaxed structures for FeCo2Si0.5Al0.5 system. The left y-axis stands band gap (bule bar) and right y-axis is magnetic moment difference (orange bar). c Comparison of the DOS for the initial structure (light-gray shading), SBA-relaxed structure (light bule shading) and ground state structure (light- purple shading) in the Zn0.15Cd0.85S system. d Comparison of the average band gap for the initial structure (light-purple bar), SBA-relaxed structure (gray-blue bar), and ground state structure (gray-orange bar) in the Zn0.15Cd0.85S system.
