Abstract
Abstract Calculations of magnetism are made on transition metal monoboride of Fe ( 1 - x ) Co x B , with the scale 0 ⩽ x ⩽ 1 . In this paper, we calculate the ferromagnetic variation of transition metal monoboride by the method of virtual crystal approximation (VCA), based on density-functional theory (DFT) with generalized gradient approximation (GGA). The variations of ferromagnetism of Fe ( 1 - x ) Co x B alloys by the first-principle spin-polarized calculations are in agreement with experimental results, the prediction of the Stoner model and the Korringa–Kohn–Rostoker (KKR) method with coherent potential approximation (CPA). The spontaneous magnetization decreases with increasing x and vanishes at around x = 0.85 . This complies with earlier findings. The instability at around x = 0.8 is elucidated by electron filling of the Fe 3d orbital both from valence and interstitial electrons.
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