Dresden 2006 – wissenschaftliches Programm
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MA: Magnetismus
MA 26: Electron Theory
MA 26.6: Vortrag
Donnerstag, 30. März 2006, 11:30–11:45, HSZ 401
Pressure induced magnetic collapse in ZrFe2 predicted by theoritical calculation — •Wenxu Zhang, Klaus Koepernik, Ulrike Nitzsche, and Manuel Richter — IFW Dresden, P.O. Box 270016, D-01171 Dresden,Germany
Electronic structure and magnetic properties of ZrFe2 with the cubic Laves phase are investigated by scalar and full-relativistic full-potential local-orbital minimum basis band structure calculations. The total magnetic moment of 3.06µB is obtained at experimental lattice constant ( 7.06Å), which is a little larger than the one at equilibrium lattice constant(2.6µB at 6.85Å). The scenario of a localized 3d magnetic moment in negative diffusive sp background moment is in accordance with previous results by P. Mohn. We predict a two steps magnetic collapse: one is from 3.06µB to 1.26µB at about 3.6GPa, and the other is from 1µB to paramagnetic state at about 20 GPa. The magnetic moment(m) decreases under the pressure at the vinicity of the experimental lattice constant with dlnm/dp=−0.038 GPa−1. The spantanous magnetostriction is 0.015. The Invar effect in this alloy is suggested to relate to the magnetic transition.