Ab-initio structural investigation of Fe/V (001) multilayers


The structural properties of Fe/V multilayers are studied using electronic structure calculations. A first principle numerical calculation is implemented using the Full Potential Linear Muffin-Tin (FPLMTO) method based on the Density Functional Theory (DFT). The number of Fe and V in a Fe/V supercell is varied while the total atoms is kept constant. The energetically equilibrium structure of this multilayer is presented. Two types of multilayer structures, the Fe-on-V and the V-on-Fe, are investigated and compared to bulk values and reported experimental results. Results show that the total energy for Fe-on-V multilayer gives a lower value compared to V-on-Fe multilayer signifying that the V-on-Fe is a more stable structure than Fe-on-V, a result which is consistent with experimental observations. The simple case of the effect of intermixing is presented and its total energy and spin moment is compared to the bulk value.