Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4U. Schwingenschlögl1, 2, J. A. Gomez2 and R. Grau-Crespo3
1 KAUST, PSE Division - Thuwal 23955-6900, Kingdom of Saudi Arabia
2 Universidade de Brasília, ICCMP - 70904-970 Brasília, DF, Brazil
3 University College London, Department of Chemistry - 20 Gordon Street, WC1H 0AJ London, UK, EU
received 27 August 2009; accepted in final form 20 November 2009; published December 2009
published online 18 December 2009
Applying density functional theory within the generalized gradient approximation, we investigate the electronic and magnetic properties of the intermetallic rare-earth system Yb3Pt4. This material recently has been put forward as host for quantum criticality, while details of the magnetic ordering could not be established (BENNETT N. C. et al., J. Magn. & Magn. Mater., 321 (2009) 2021). In this context, we investigate the effect of spin-orbit coupling and compare various spin patterns from the energetic point of view, which enables us to determine the electronic ground state of Yb3Pt4. The assumption of an elementary superexchange mechanism yields a magnetic-coupling constant in good agreement with the experimental ordering temperature.
71.20.-b - Electron density of states and band structure of crystalline solids.
71.27.+a - Strongly correlated electron systems; heavy fermions.
75.20.Hr - Local moment in compounds and alloys; Kondo effect, valence fluctuations, heavy fermions.
© EPLA 2009