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Vol. 28 No. 12 (2016): Vol 28 Issue 12

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ab initio Study on Electronic and Magnetic Structural Properties of TiCr3 and TiCr3N Compounds

https://doi.org/10.14233/ajchem.2016.19977
V. Sathana
Department of Physics, St. Joseph’s College of Arts & Science, Cuddalore-607 001, India; Department of Physics, Manonmaniam Sundaranar University, Tirunelveli-627 012, India
G. Meenakshi
Department of Physics, Kanchi Mamunivar Centre for Postgraduate Studies, Puducherry-605 008, India
M. Sathish
Department of Physics, St. Joseph’s College of Arts & Science, Cuddalore-607 001, India; Department of Physics, Manonmaniam Sundaranar University, Tirunelveli-627 012, India

Corresponding Author(s) : V. Sathana

sathana.sjc@gmail.com

Asian Journal of Chemistry, Vol. 28 No. 12 (2016): Vol 28 Issue 12

Abstract

Tight binding linear muffin tin orbital method has been used to investigate the electronic and magnetic structural properties of titanium chromium (TiCr3) and titanium chromium nitride (TiCr3N) under pressure. In the present study, the total energy of TiCr3 and TiCr3N varied with relative volumes has been calculated and fitted into Birch Murnaghan equation of state. Under the pressure of about -19 Giga Pascal, a magnetic phase transition occurs from ferromagnetic to nonmagnetic phase for TiCr3. The magnetic phase of TiCr3 is nonmagnetic in lower volumes i.e. at high pressures, while it shows the ferromagnetic order in higher volume (at low pressures). Concerning with structural stability of TiCr3, it shows stable phase as ferromagnetic phase than a nonmagnetic phase. Further the calculations are performed by including N in TiCr3 compound shows nonmagnetic behaviour, which is evident from the density of state.

Keywords

Magnetic transition Electronic structure Density of states Magnetic property
Sathana, V., Meenakshi, G., & Sathish, M. (2016). ab initio Study on Electronic and Magnetic Structural Properties of TiCr3 and TiCr3N Compounds. Asian Journal of Chemistry, 28(12), 2613–2616. https://doi.org/10.14233/ajchem.2016.19977
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