Radial integrals for the magnetic form factor of 5d transition elements

Area of Science:

• Atomic Physics
• Computational Chemistry
• Solid State Physics

Background:

• Accurate calculation of radial integrals is crucial for understanding electronic structures.
• Magnetic form factor measurements provide insights into electron distribution in materials.
• Previous methods may lack the precision needed for 5d transition metals.

Purpose of the Study:

• To compute radial integrals, j(L) for L=0, 2, 4, for 5d electrons in transition metals.
• To develop a parameterized form of these integrals for practical applications.
• To aid in the interpretation of experimental magnetic form factor data.

Main Methods:

• Utilized pseudo-relativistic Hartree-Fock (HF) method.
• Employed radial wavefunctions generated by the Cowan program.
• Fitted the calculated radial integrals to Gaussian analytical expressions.

Main Results:

• Computed radial integrals j(L) for specific electronic configurations.
• Obtained fitted coefficients for Gaussian expressions with four exponential terms.
• Tabulated these coefficients for ease of use.

Conclusions:

• The calculated and fitted radial integrals offer a valuable resource.
• This work facilitates the interpretation of magnetic form factor measurements for 5d transition metals.
• The provided table serves as a practical tool for researchers in the field.