Atoms Parameters Refinement Dialog
Label
Identification characters for atom or object.
Ntyp
Link to scattering data of the atom. In general, chemical symbol in upper case to access internal table.
Mag. Rot
Ordinal number of the magnetic rotation matrices applied to the magnetic moment of the atom. To be given only in the case of a magnetic phase
Prog. Vect [IK]
Number of
the propagation vector to which the atom contributes. If the atom is used for all the propagation vectors
in the calculation of structure factor. If
,
the atom contributes to
and to the vector
X, Y, Z
Fractional atomic coordinates.
B
Isotropic displacement (temperature) parameter in Å2
Occ
Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).
Thermal Factor
The options are:
Isotropic
No anisotropic temperature factors are given.
Mag
Anisoc
Mag + Anisor
Form Factor
Biso -> Baniso
Convert this atom to Anisotropic the next time that run Fullprof in automatic form.
Ndvk
RX, RY, RZ
Components along the crystallographic axis of the magnetic moments, in units of Bohr magnetons.
These three
parameters correspond to the spherical components of the magnetic moment ,
in the following order:
.
is the magnitude of the Fourier component of
magnetic moment,
and
are spherical angles of vector
.
If the
magnetic phase is incommensurate or described in the crystallographic cell with
the help of a propagation vector, these components (RX, RY, RZ or RM, RPHI,
RTHET) are actually the real part of the Fourier component of the magnetic
moment of the atom ( ).
IX, IY, IZ
Imaginary components of the Fourier coefficient of magnetic moment, in units of Bohr magnetons.
Imaginary spherical magnetic moment components.
Mphase
Magnetic
phase of the atom in units of .
The vector corresponding to the Fourier component of the magnetic moments is defined as:
The components of the real, ,
and imaginary,
,
parts are given with respect to a basis of unit vectors along the
crystallographic unit cell.
Anisotropic
displacement (temperature) parameters ( ) are
all refinable for X-ray or nuclear Neutron scattering.
The parameters F1 to F14 are used for X-ray or nuclear Neutron scattering if Thermal Factor is set to SpecFormFactor. The meaning of the coefficients is explained in the manual of Fullprof.
DX, DY, DZ, Dxi, Dyi, Dzi
The symmetry
operators must belong to the group of the propagation vector ,
so some atoms need, in general, to be repeated for the rest of positions not
generated by
.
The
displacement of an atom
in the
cell is calculated as:
,
and
Where the components of the
vectors and
(nk=1…Ndvk) are defined in each row where Dx,
Dy, Dz, Dxi, Dyi, Dzi are inputed. The propagation vector PVK
is one of the propagation vectors of the phase.
DPhas