Dresden 2009 – scientific programme

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MA: Fachverband Magnetismus

MA 5: Electron Theory of Magnetism

MA 5.9: Talk

Monday, March 23, 2009, 13:00–13:15, HSZ 103

Electronic structure calculations of uranium compounds — •Carsten Neise, Manuel Richter, Klaus Koepernik, and Helmut Eschrig — IFW Dresden, P.O.B. 270016, D-01171 Dresden Germany

We performed full-potential density functional theory (DFT) calculations on 5f inter-metallic compounds, which have either tetragonal (FD3M, FM3M, I4/MMM) or hexagonal (P6/MMM) symmetry. We used the local spin density approximation (LSDA) in a full relativistic implementation (http://www.fplo.de) to calculate their magnetic properties. Since it is a known error of LSDA to underestimate the orbital moment, we applied orbital polarisation corrections (OPC) [1,2] to these 5f states.
The magnetocrystalline anisotropy energy (MAE) is connected with orbital moments. Hence OPC affects the MAE. Comparing our results with available experimental data in literature, we find a systematic improvement of orbital moments and MAE with applied OPC. Nevertheless these estimates may be seen as an upper bound.