FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

M Mohamed Sheik Sirajuddeen,I B Shameem Banu

doi:10.1063/1.4879798

M Mohamed Sheik Sirajuddeen, I B Shameem Banu

Open Access

https://doi.org/10.1063/1.4879798

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Abstract

Full Potential- Linear Augmented Plane Wave (FP-LAPW) method has been employed to study the electronic, magnetic, elastic and thermal properties of Fe-doped Zirconium nitride. In this work, Fe-atoms were doped into the super cell of ZrN in doping concentrations of 12.5%, 25% and 37.5% to replace Zr atoms. Electronic properties such as band structure and DOS were plotted and compared for the doped compounds. Charge density contours were plotted for all the doped compounds. The non-magnetic ZrN doped in different Fe concentrations were found to be ferromagnetic. Magnetic moments have been calculated and compared. Elastic properties have been studied and compared with electronic properties. Appearance of magnetic ordering and its influence with the elastic properties have been reported. Impact of 3d states of Fe in DOS plot on the elastic nature of the compounds has been highlighted. Thermal properties such as Debye temperature and molar heat capacities at low temperature have been determined. Debye temperature is found to decrease with higher doping concentrations. Molar heat capacities are found to increase with higher concentrations of Fe atoms.

Highlights

The transition-metal nitrides have interesting mechanical, electrical and thermal properties which have attracted considerable attention in the recent years
When ZrN is doped with Fe in the concentration of 12.5%, 25% and 37.5%, the material settles in magnetic phase for all the doping concentrations
The electronic band structure calculations were done in magnetic phases for all the three doped compounds

Summary

Introduction

The transition-metal nitrides have interesting mechanical, electrical and thermal properties which have attracted considerable attention in the recent years. This class of materials is interesting because Zirconium and Zirconium-based compounds(including Zirconium Nitrides) are important materials finding applications as magnetic thin films[1] in electronic and spintronic devices.[2,3] In addition to their stability at high temperatures, these compounds are extremely hard, finding industrial use as cutting tools and wear-resistant parts.

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