Pressure induced magnetic phase transition in RhFe{sub 3}N and IrFe{sub 3}N: An ab-initio study
- Department of physics, E.M.G.Yadava women’s college, Madurai, Tamilnadu-625014 (India)
- Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)
The structural, electronic, elastic and magnetic properties of RhFe{sub 3}N and IrFe{sub 3}N are investigated using ab-initio calculations based on density functional theory as implemented in VASP code within the gradient generalized approximation. The non-spin polarized and spin polarized calculations are performed for these nitrides at normal and high pressures. It is found that these ternary nitrides are stable in ferromagnetic state at normal pressure. The lattice constant and bulk modulus values are calculated. The electronic structure reveals that these nitrides are metallic at normal pressure. The calculated elastic constants indicate that they are mechanically stable at ambient pressure. Ferromagnetic to nonmagnetic phase transition is observed in RhFe{sub 3}N and IrFe{sub 3}N at high pressure. Ferromagnetism is quenched in these nitrides at high pressure.
- OSTI ID:
- 22606478
- Journal Information:
- AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
FERROMAGNETISM
IRIDIUM COMPOUNDS
IRON COMPOUNDS
LATTICE PARAMETERS
MAGNETIC PROPERTIES
NITRIDES
NITROGEN COMPOUNDS
PHASE TRANSFORMATIONS
PRESSURE RANGE MEGA PA 10-100
RHODIUM COMPOUNDS
SPIN
SPIN ORIENTATION
TERNARY ALLOY SYSTEMS