Paper Titles

Conductivity Measurement of Calcia Stabilized Zirconia Prepared by Mechanical Route
p.245

Preparation and Characterization Cu-Cr Contact Material and Study their Hardness and Conductivity
p.250

Application of Graphene Oxide and TiO₂ in the Fabrication of Dye Sensitized Solar Cells Module by Electrode Modification
p.255

Structural, Optical and Ferroelectric Properties of BiCoO₃:BiFeO₃ Composite Films
p.260

Modified Becke-Johnson Approach for Governing Half Metallic Ferromagnetism in Cr-Doped GaP DMS Compound
p.265

Mn-Disorder Effect on Magnetism and Half Metallicity of NiCoMnGa Quaternary Heusler Alloy
p.270

Ground State Electronic and Magnetic Properties of LaCrO₃ System
p.274

Absorbance and Fluorescence Spectral Analysis of Sm³⁺ Ions Doped Bismuth Boro-Silicate Glasses
p.279

Synthesis of TiO₂ Film for Dye-Sensitized Solar Cells
p.284

HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 585Modified Becke-Johnson Approach for Governing Half...

Modified Becke-Johnson Approach for Governing Half Metallic Ferromagnetism in Cr-Doped GaP DMS Compound

Article Preview

Abstract:

The electronic and magnetic properties of Ga_1-xCr_xP Dilute Magnetic Semiconductor (DMS) compound at doping concentration, x = 0.125 has been calculated using full potential linearized augmented plane wave (FPLAPW) method. The exchange and correlation (XC) effects are taken into account by a semi local, orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA). Our calculation shows that Cr induces the ferromagnetism in this compound and there is large half metallic (HM) gap appearing in the minority spin channel. We observed that mBJLDA potential enhances the HM gap by ~ 0.25 eV as compared to from its value in Generalized Gradient Approximation (GGA). The improved HM gap can be understood in terms of the mBJLDA-enhanced spin exchange splitting.

You might also be interested in these eBooks

Advances in Materials and Processing

Info:

Periodical:

Advanced Materials Research (Volume 585)

Pages:

265-269

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.585.265

Citation:

Cite this paper

Online since:

November 2012

Authors:

Hardev S. Saini, Mukhtiyar Singh, Manish K. Kashyap

Keywords:

DFT, Dilute Magnetic Semiconductors, FPLAPW Method, Half-Metallic Ferromagnets

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2012 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

[1] G. Schmidt, H. Ohno, Making Nonmagnetic Semiconductors Ferromagnetic, Science 281 (1998) 951-956.

DOI: 10.1126/science.281.5379.951

[2] H. Ohno, A. Shen, F. Matsukura, A. Oiwa, A. Endo, S. Katsumoto and Y. Iye, (Ga,Mn)As: A new diluted magnetic semiconductor based on GaAs, Appl. Phys. Lett. 69 (1996) 363-365.

DOI: 10.1063/1.118061

[3] F. J. Owens, A. Gupta, K. V. Rao, Z. Iqbal, J. M. O. Guillen, R. Ahuja and J.-H. Guo, Unusual Room Temperature Ferromagnetism in Bulk Sintered GaP Doped with Copper, IEEE Trans. Magn. 43 (2007) 3043-3045.

DOI: 10.1109/tmag.2007.893998

[4] J.B. Gosk, R. Puzniak, G. Strzelecka, A. Materna, A. Hruban, A. Wisniewski, A. Szewczyk, G. Kowalski, K. Korona, M. Kaminska and A. Twardowski, The appearance of superconductivity in GaP and GaAs samples highly doped with Cr, Supercond. Sci. Technol. 21 (2008) 065019(1) - 065019(5).

DOI: 10.1088/0953-2048/21/6/065019

[5] H. Wu, H.D. Gan, H.Z. Zheng, J. Lu, H. Zhu, Y. Ji, G.R. Li and J.H. Zhao, Ferromagnetic nature of (Ga, Cr)As epilayers revealed by magnetic circular dichroism, Solid State Commun. 151 (2011) 456-459.

DOI: 10.1016/j.ssc.2010.12.037

[6] Z.Y. Zhi and H.M. Chun, Electronic and Magnetic Properties of 3d Transition-Metal-Doped III-V Magnetic Semiconductor, Chin. Phys. Lett. 21 (2004) 1632-1635.

DOI: 10.1088/0256-307x/21/8/061

[7] H.S. Saini, M. Singh, Ali H. Reshak and M. K. Kashyap, Emergence of half metallicity in Cr-doped GaP dilute magnetic semiconductor compound within solubility limit, J. Alloys Compd. 536 (2012) 214–218.

DOI: 10.1016/j.jallcom.2012.04.122

[8] H.M. Huang, S.J. Luo and K.L. Yao, First-principles study on the electronic structure of dilute magnetic semiconductor Ga1-xCrxP in zinc-blende phase, Phys. Status Solidi B 248 (2011) 1258-1263.

DOI: 10.1002/pssb.201046470

[9] P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas, Phys. Rev. 136 (1964) B864-B871.

DOI: 10.1103/physrev.136.b864

[10] P. Perdew, S. Burke and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865-3868.

DOI: 10.1103/physrevlett.77.3865

[11] W. Kohn, and L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140 (1965) A1133-A1138.

DOI: 10.1103/physrev.140.a1133

[12] F. Tran, P. Blaha, Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential, Phys. Rev. Lett. 102 (2009) 226401-1- 226401-4.

DOI: 10.1103/physrevlett.102.226401

[13] H. Singh, M. Singh and M.K. Kashyap, Full potential calculation of electronic properties of rutile RO2 (R = Si, Ge, Sn and Pb) compounds via modified Becke Johnson potential, Physica B. 406 (2011) 3825–3830.

DOI: 10.1016/j.physb.2011.07.004

[14] H.S. Saini, M. Singh, Ali H. Reshak and M.K. Kashyap, Effect of cation substitution on electronic band structure of ZnGeAs2 pnictides: A mBJLDA approach, J. Alloys Compd. 518 (2012) 74–79.

DOI: 10.1016/j.jallcom.2011.12.129

[15] P.E. Blochl, O. Jepsen, O.K. Andersen, Improved tetrahedron method for Brillouin-zone integrations, Phys. Rev. B 49 (1994) 16223-16233.

DOI: 10.1103/physrevb.49.16223

[16] O. Madelung, Semiconductor: Data Handbook, III ed., Springer-Verlag, Berlin, Heidelberg, New York, 2003.