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

Table 1

Crystallographic parameters of pure KCuF3 in the AF1 magnetic phase (I4/mcm space group).

Reference	a, b (Å)	c (Å)
this work	5.92	7.96	0.230
Experiment [25]	5.8569(6)	7.8487(8)	0.2276(1)