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

Table 3

Atomic properties in pure KCuF₃ computed with the QTAIM approach.

System	Atom	q	V	Q
AF1	K	0.93	124	-0.02
				0.01
				0.01
	Cu	1.38	61	-1.05
				0.36
				0.69
	F(c)	-0.76	93	-0.49
				-0.49
				0.97
	F(ab)	-0.78	96	-0.44
				-0.41
				0.85
AF2	Cu	1.39	61	-1.00
				0.28
				0.72
AF3	Cu	1.39	61	-1.06
				0.36
				0.69
F	Cu	1.39	61	-1.02
				0.33
				0.69

Atomic charge (electrons); atomic volume (bohr³); eigenvalues of the traceless quadrupole moment tensor (a.u.); positive (negative) values indicate that the electron density is preferentially removed (accumulated) along the direction of the corresponding eigenvector. The first eigenvalue for Cu atoms corresponds to the direction of the longest Cu-F bonds.