Regensburg 2004 – wissenschaftliches Programm

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MA: Magnetismus

MA 8: Elektronentheorie

MA 8.7: Vortrag

Montag, 8. März 2004, 17:15–17:30, H22

Magnetic and elastic properties of YCo₅ under pressure — •Daniela Koudela¹, Ingo Opahle¹, Manuel Richter¹, Klaus Koepernik¹, Ulrike Nitzsche¹, Helge Rosner², Michael Kuzmin³, and Helmut Eschrig¹ — ¹IFW Dresden, PF 270116, 01171 Dresden — ²MPI-cPfS Dresden, Nöthnitzer Straße 40, 01187 Dresden — ³Instituto de Ciencia de Materiales de Aragon, Zaragoza; Spain

We computed the total energy and the magnetic moment of YCo₅ in dependence of the lattice parameters. Our calculations are based on density functional theory in the local spin density approximation. In accordance with earlier calculations of Yamada et al. [J. Phys.: Condens. Matter 11 (1999) 483] we find a transition from high spin to low spin under applied pressure. On the other hand our calculations show a strong dependence of the magnetic moment on volume in the low spin state close to the transition volume not observed by the previous authors. This is connected with a change in the bulk modulus from about 200 GPa to 60 GPa at the transition, which takes place at a pressure of about 9 GPa. The calculations were done with the full-potential local-orbital method (FPLO).