‘Ab-initio study of ternary intermetallic alloys based on substituted magnetic or non-magnetic elements.’

Abstract

In this thesis, Density Functional Theory (DFT) within the LSDA framework, implemented in WIEN2k, was used to explore the structural, magnetic, electronic, elastic and thermoelectric properties of the intermetallic compound DyFe₃Ni₁₂. A comparison of different arrangements and the energy of each setup showed that the ferromagnetic state was the ground-state configuration for the lattice. Theanalysis of electronic structure found both metallic and spin-polarized states, most of the magnetism being related to Fe and Dy atoms. Elastic constant analysis indicated that the material was both mechanically stable and ductile. Evaluating with BoltzTraP suggests that thermoelectric features show moderate efficiency along with spin features. It appears from this study that DyFe₃Ni₁₂ has a stable structure and shows ferromagnetism which opens doors for magnetic and spin caloric uses.