Indian Journal of Pure and Applied Physics

Open Access Open Access  Restricted Access Subscription Access

Effects of Chromium (Cr) doping on Structural, Electronic and Magnetic Properties of Barium Selenide Compound: A Theoretical Investigation.


Affiliations
1 Department of Physics, Hindu Girls College, Sonipat, Haryana 131 001, India
2 Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India
 

The structural, electronics, and magnetic properties of Ba1-xCrxSe compound at doping concentrations, x=0.06, 0.12, and 0.25 were investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).The Wu-Cohen generalized-gradient approximation (WC-GGA) exchange correlation potentials were used to compute structural properties, while the electronic and magnetic properties were explored using the WC-GGA coupled with modified Becke-Johnson (mBJ) scheme. Our findings show that Ba1-xCrxSe are half-metallic ferromagnets (HMFs) having 100% spin polarization at Fermi level (EF). For investigated compounds, the half-metallic gap gets narrow out as doping concentration rises from 6% to 25%.All compounds are confirmed to be ferromagnetic since the Cr atom is able to induce an integral total magnetic moment of ~ 4.0 μB. By creating new states at EF as a result of fractional replacement of Cr at Ba site, half-metallicity and magnetism get developed, which makes them potentially relevant for spintronic applications.

Keywords

Ba1-xCrxSe compound; Electronic properties; Magnetic properties; DFT
User
Notifications
Font Size

  • Fecher G H, Kandpal H C, Wurmehl S, Felser C & Scho¨nhense G, J Appl Phys, 99 (2006) J106.

  • Saini H S, Singh M, Reshak A H & Kashyap M K, J Magn Magn Mater, 331 (2013) 1.

  • Saini H S, Kashyap M K, Kumar M, Thakur J, Singh M, Reshak A H & Saini G S S, J Alloys Compd, (2015) 649184.

  • Saini H S, Singh M, Reshak A H & Kashyap M K, Comp Mat Sci, 74 (2013) 114.

  • Poonam H, Saini S, Thakur J, Pundir A K, Singh M & Kashyap M K, AIP Conf Proc, 2093 (2019) 020001.

  • Bahloul H, Mokaddem A, Doumi B, Berber M & Boudali A, J Supercond Nov Magn, 32 (2019) 2185.

  • Berriah K, Doumi B, Mokaddem A, Elkeurti M, Sayede A, Tadjer A & Araújo J P, J Comp Elec, 17 (2018) 909.

  • Mehra P, Saini H S, Sinhmar S, Thakur J & Kashyap M K, Vacuum, 182 (2020) 109760.

  • Murtaza G, Khenata R, Safeer A, Alahmed Z & Omran S B, Comp Mater Sci, 9143 (2014).

  • Mishra M, Sharma G, Kothari R, Vijay Y & Sharma B, Comp Mater Sci, 51340 (2012).

  • Blaha P, Schwarz K, Madsen G K H, Kvasnicka D, Luitz J, Laskowski R, Tran F & Marks L D, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2018. ISBN 3-9501031-1-2.

  • Wu Z & Cohen R E, Phys Rev, 73 (2006) 235116.

  • Grzybowski T A & Ruoff A L, Phys Rev, 27 (1983) 6502.

  • Dietl T, Ohno H & Matsukura F, J Cibert D. Ferrand Sci, 287 (2000) 1019.

  • Dietl T, Semicond Sci Technol, 17 (2002) 377.

  • Sato K, Dederichs P H & Yoshida H K, J Phys Soc Jpn, 76 (2007) 024717.


Abstract Views: 87

PDF Views: 47




  • Effects of Chromium (Cr) doping on Structural, Electronic and Magnetic Properties of Barium Selenide Compound: A Theoretical Investigation.

Abstract Views: 87  |  PDF Views: 47

Authors

Poonam
Department of Physics, Hindu Girls College, Sonipat, Haryana 131 001, India
Sunidhi
Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India
Nisha
Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India
Hardev S. Saini
Department of Physics, Guru Jambheshwar University of Science & Technology, Hisar, Haryana 125 001, India

Abstract


The structural, electronics, and magnetic properties of Ba1-xCrxSe compound at doping concentrations, x=0.06, 0.12, and 0.25 were investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).The Wu-Cohen generalized-gradient approximation (WC-GGA) exchange correlation potentials were used to compute structural properties, while the electronic and magnetic properties were explored using the WC-GGA coupled with modified Becke-Johnson (mBJ) scheme. Our findings show that Ba1-xCrxSe are half-metallic ferromagnets (HMFs) having 100% spin polarization at Fermi level (EF). For investigated compounds, the half-metallic gap gets narrow out as doping concentration rises from 6% to 25%.All compounds are confirmed to be ferromagnetic since the Cr atom is able to induce an integral total magnetic moment of ~ 4.0 μB. By creating new states at EF as a result of fractional replacement of Cr at Ba site, half-metallicity and magnetism get developed, which makes them potentially relevant for spintronic applications.

Keywords


Ba1-xCrxSe compound; Electronic properties; Magnetic properties; DFT

References