Abstract
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.
Highlights
Several studies have been reported on substituted RCo5−xXx compounds (R = lanthanide, Y or Th) in order to investigate the effect of metalloids such as X = Al, Ga, Si, B on the physical properties of these systems [1,2,3]
We present density functional theory 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
It has been shown that the Co 2c site, in ThCo4B is the only site, which exhibits a significant magnetic moment [12], whereas both of the Th and Co 6i sites carry a negligible magnetic moment
Summary
There have been several studies on the structural and magnetic properties of the RCo4B compounds [4,5,6,7,8,9,10,11]. The RCo4B compounds with non-magnetic R elements exhibit unique magnetic properties governed by the Co sublattice only. Their magnetic behavior differs from that of the other RCo4B standards, and they exhibit large magnetocrystalline anisotropy. We present in this paper a DFT-based study on the electronic band structure, spin-density maps, magnetic moment in ThCo4B using different schemes and Brillouin-zone integration methods as implemented in the Wien2k package [13]
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