Coulomb- U and magnetic-moment collapse in -A. B. Shick1, V. Drchal1 and L. Havela2
1 Institute of Physics, ASCR - Prague, Czech Republic
2 Charles University, Faculty of Mathematics and Physics Department of Electronic Structures - Ke Karlovu 5, 121 16 Prague 2, Czech Republic
received 8 September 2004; accepted in final form 9 December 2004
published online 19 January 2005
The around-the-mean-field version of the LDA+U method is applied to investigate electron correlation effects in - . It yields a non-magnetic ground state of - , and provides a good agreement with experimental equilibrium volume, bulk modulus and explains important features of the photoelectron spectra.
71.20.Gj - Electronic structure of bulk materials: Other metals and alloys.
71.27.+a - Strongly correlated electron systems; heavy fermions.
79.60.-i - Photoemission and photoelectron spectra.
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