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

Table 2

Cu-F bonding properties in the AF1 phase of pure and Mg-doped KCuF₃.

System	bond	distance
KCuF3	Cu-F (ab)	1.93	7.8	51	71
	Cu-F (ab)	2.26	3.7	15	23
	Cu-F (c)	1.99	6.5	41	58
	Cu(a)-F (ab)	1.99	6.7	41	58
	Cu(a)-F (ab)	2.26	3.7	15	23
	Cu(a)-F (c)	1.99	6.5	40	57
	Cu(b)-F (ab)	1.93	7.7	51	71
	Cu(b)-F (ab)	2.25	3.8	16	24
	Cu(b)-F (c)	1.99	6.5	41	58
	Cu(c)-F (ab)	1.93	7.8	51	71
	Cu(c)-F (ab)	2.26	3.7	15	23
	Cu(c)-F (c)	2.00	6.4	40	56

Values in Å; the subscript indicates that the properties are evaluated at the bond critical point; ρ is the electron density; ∇²ρ is the Laplacian of the electron density; λ₃ is the positive eigenvalue of the Hessian of the electron density.