@inproceedings {labora-spp-2003, title = {Ab-initio structural investigation of Fe/V (001) multilayers}, booktitle = {Proceedings of the 21st Samahang Pisika ng Pilipinas Physics Congress}, year = {2003}, month = {22{\textendash}25 Oct 2003}, pages = {SPP-2003-1D-02}, address = {University of San Carlos, Cebu City}, abstract = {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.}, url = {https://proceedings.spp-online.org/article/view/SPP-2003-1D-02}, author = {Marites Labora and Cristine Villagonzalo} }