Modeling and Numerical Simulation of Material Science

Volume 2, Issue 3 (July 2012)

ISSN Print: 2164-5345   ISSN Online: 2164-5353

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Magnetic Properties and Electronic Structure of ThCo4B

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DOI: 10.4236/mnsms.2012.23006    4,117 Downloads   7,848 Views  


We present density functional theory DFT ab initio calculation of the electronic and magnetic properties of ThCo4B compound using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method as implemented in the Wien2k package. The influence of the local environment on the Co magnetic moments is discussed by comparing the magnetic and electronic properties of ThCo4B to its parent ThCo5 compound. The total magnetic moment in these two compounds is dominated by the Co moment. The Spin orbit interaction affects the electronic structure and spin-density maps of the p-state of Th.

Cite this paper

M. Abu-Elmagd, S. Aly and S. Yehia, "Magnetic Properties and Electronic Structure of ThCo4B," Modeling and Numerical Simulation of Material Science, Vol. 2 No. 3, 2012, pp. 51-59. doi: 10.4236/mnsms.2012.23006.

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