Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF₃

Figure 5

Projected density of states on copper atoms of pure determined at the B3LYP level of theory for the AF1 phase. DOS in arbitrary units. Upper and bottom panels refer to different spin components. For the sake of clarity, , , and are grouped together and called “” (black curve) while (blue curve) and (red curve) ones are drawn separately.