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Ab initio calculations of electronic and magnetic structures

Ab initio calculations of electronic and magnetic structures

von Abeer Esmat
Softcover - 9786202319072
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Beschreibung

We present first-principles calculations on Fe, Nd, and SmCo5 using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. The magnetic moments of Fe, Nd and SmCo5 were calculated using the WIEN2K code. The moments for BCC Fe and HCP Nd are 2.27µB and 2.65µB respectively in good agreement with experimental values. The calculated magnetic moment and magneto-crystalline anisotropy are in good agreement with experimental values. The spin-density maps in the (001) plane shows that the effect of the spin¿orbit coupling on the spin-density structure of Sm atoms is stronger than that of Coulomb correlation. We also study the influence of the magnetization.

Details

Verlag Scholars' Press
Ersterscheinung 25. Oktober 2018
Maße 22 cm x 15 cm x 0.8 cm
Gewicht 197 Gramm
Format Softcover
ISBN-13 9786202319072
Seiten 120

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