The self-consistent electronic structure of the interstitial compounds Fe2B and FeB

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Abstract
The linearised augmented plane-wave method and the local density functional potential are used to calculate the energy band and the density of states of two interstitial compounds Fe2B and FeB and to give the distribution of the electron density showing the bonds between Fe and B and between B and B atoms. The calculated density of states agrees with photo-electron spectroscopy results. The B 2s and 2p states are well below the Fermi energy in both Fe2B and FeB. Besides the metal bonds between Fe atoms, there exist strong covalent Fe-B bonds in Fe2B. With the increase in B content, rather strong covalent B-B bonds form in FeB, leading to a one-dimensional zigzag chain structure. No electron transfer occurs between Fe and B atoms in these two compounds.