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

Authors

Marites Labora ⋅ PH National Institute of Physics, University of the Philippines Diliman
Cristine Villagonzalo ⋅ PH National Institute of Physics, University of the Philippines Diliman

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 equilibriated 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.

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Issue

2003: Proceedings of the 21st Samahang Pisika ng Pilipinas Physics Congress

Article ID

SPP-2003-1D-02

Section

Computational Physics

Published

2003-10-22

How to Cite

[1]

M Labora and C Villagonzalo, Ab-initio structural investigations of Fe/V (001) multilayers, Proceedings of the Samahang Pisika ng Pilipinas 21, SPP-2003-1D-02 (2003). URL: https://proceedings.spp-online.org/article/view/SPP-2003-1D-02.