Ab initiocharacterization of magnetic
- 10 November 2004
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 70 (19) , 195206
Abstract
First-principles calculations based on density functional theory are used to determine the structural, lattice dynamical, elastic, and thermodynamical properties of magnetic . The theoretical results are compared with available experimental data and are used as a basis to critically discuss existing discrepancies between theory and experiment as well as of inconsistencies between experimental data.
Keywords
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