In this Chapter, we discuss how to treat XMCD spectra for solidsfrom first-principles by employingdensity functional theory(DFT) . To this aim we will firstintroduce the reader to the basics of DFT as well as to thelinearized augmented planewave (LAPW) method , which is our method of choice tosolve the corresponding single-particle equations. Thereafter, wewill describe how to obtain the scattering cross section withinFermi's golden rule, and how thisapproach has been implemented into the LAPW method. Finally, we willgive results for the transition metals iron, cobalt, and nickel. Wewill compare the XMCD spectra with experiments and show the impact ofmany-body effects as obtained within the three-body scattering theory.
XMCD Spectra Based on DensityFunctional Theory / L., Pardini; Manghi, Franca; V., Bellini; C., Ambrosch Draxl. - STAMPA. - (2011), pp. 101-127.
XMCD Spectra Based on DensityFunctional Theory
MANGHI, Franca;
2011
Abstract
In this Chapter, we discuss how to treat XMCD spectra for solidsfrom first-principles by employingdensity functional theory(DFT) . To this aim we will firstintroduce the reader to the basics of DFT as well as to thelinearized augmented planewave (LAPW) method , which is our method of choice tosolve the corresponding single-particle equations. Thereafter, wewill describe how to obtain the scattering cross section withinFermi's golden rule, and how thisapproach has been implemented into the LAPW method. Finally, we willgive results for the transition metals iron, cobalt, and nickel. Wewill compare the XMCD spectra with experiments and show the impact ofmany-body effects as obtained within the three-body scattering theory.
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
