G Factors of Conduction Electrons in Metals.
Abstract
A new ab initio fully relativistic method for the calculation of conductionelectron g factors in metals is presented. The g factors at points on the Fermi surface have been evaluated as the matrix elements of the relativistic magnetic moment operator with the wave functions of the fully relativistic linear muffintin orbital method in the atomic sphere approximation. The orbital g _{c} factors have been deduced and compared with experimental data for principal orbits on the Fermi surfaces of alkali, noble and platinumgroup transition metals. Previous theoretical approaches to g factor calculations have been carefully analyzed and it has been concluded that the usual scalarrelativistic LMTO method, where both spinorbit interaction and the Zeeman operators are included as a firstorder perturbation, neglects contributions which can be significant in heavier noble and transition metals. Some particular examples of the breakdown of perturbation theory include the neck orbit in gold, the central Gamma 6 orbit in platinum and the X hole pocket orbits in iridium. A comparison with experimental g factor data for noble metals makes it possible to estimate the exchange correlation enhancement factor. The Fermisurface average of the enhancement factor exhibits weak anisotropy, in agreement with the prediction of firstprinciples calculations. Experimental data for transition metals prove to be insufficiently accurate to yield reliable values for the exchangecorrelation enhancement factor.
 Publication:

Ph.D. Thesis
 Pub Date:
 1994
 Bibcode:
 1994PhDT.......320S
 Keywords:

 Physics: Condensed Matter