Magnetic Effect of the Occupied State of V Atom in Fe–V Alloy: First-Principles Calculation and Mössbauer Spectroscopy

In previous literatures, the influence of doping atoms in some suitable positions of Fe on the magnetic properties of iron-based alloys was briefly introduced, but the variation trend of the effects with doping atom content is not reported in detail. In the present work, Fe–V alloys were studied, and the effect of occupied state of V atom on the magnetic properties and charge transfer was investigated by the first-principles calculations and Mössbauer spectroscopy. The results show that the average magnetic moment of Fe atom increases with the increase of Fe–V bond. V atom has a great magnetic effect on the first (1NN-Fe) and second (2NN-Fe) nearest neighbors Fe. With the increase of V content, the magnetic effect of V atom on 1NN-Fe decreases gradually which is due to the hybridizations between Fe3d and V3d spin-down electrons, but that on 2NN-Fe is weaker when V content is low. As V content continues to increase, the strengthening of the interaction between 1NN-Fe and 2NN-Fe can lead to the enhancement of the ferromagnetism of 2NN-Fe. However, the magnetic properties of 2NN-Fe continue to decrease under the influence of V3d spin-down electrons when V content is too high. In addition, the results of charge transfer and magnetic properties of Fe–V alloys studied by Mössbauer spectroscopy are in good agreement with those by first-principles calculation.