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

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.
Authors:
;  [1]
  1. Department of Physics, B. S. Abdur Rahman University, Chennai-600 048 (India)
Publication Date:
OSTI Identifier:
22300191
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 5; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHARGE DENSITY; DEBYE TEMPERATURE; DOPED MATERIALS; ELASTICITY; MAGNETIC MOMENTS; MAGNETIZATION; SPECIFIC HEAT; WAVE PROPAGATION; ZIRCONIUM; ZIRCONIUM NITRIDES