Date of Award


Document Type

Open Access Master's Thesis

Degree Name

Master of Science in Materials Science and Engineering (MS)

Administrative Home Department

Department of Materials Science and Engineering

Advisor 1

Yongmei Jin

Committee Member 1

Stephen Kampe

Committee Member 2

Ranjit Pati


First-principles calculations are performed on γ-FeSi2 nanostructures grown on Si (111) and (001) substrate. An attempt to explain the origin of emergent magnetic properties of the metastable gamma phase of iron di-silicide (γ-FeSi2) is made, which show ferromagnetic behavior on nanoscale, unlike its possible bulk form. Many papers try to explain this magnetism from factors like bulk, epitaxial strain, interface, surface, edges, and corners but doesn’t provide an analytical study for these explanations. Density functional theory is used to analyze the magnetic effects of these factors. The results for the epitaxial structures show no magnetic behavior for the continuous thinfilm and nanoisland edge along [1 -1 0] directions grown on Si(111) substrate grown on Si(111) substrate. For the endotaxial structure grown on Si(001) substrate, two types of interface were analyzed i.e., silicon-terminated interface and iron-terminated interface. Significant magnetic moment is seen in both cases, but the contributing atoms for them are different.