ScieXplore: International Journal of Research in Science

Open Access Open Access  Restricted Access Subscription Access

First Principles Investigation of Half-Metallic Ferromagnetism in Alkaline-Earth Oxides Doped with Group VII Elements


Affiliations
1 Department of Physics, Vellalar College for Women, Thindal, Erode - 638012, Tamil Nadu, India
2 Department of Physics, College of Engineering, Guindy Campus, Anna University, Chennai - 600025, Tamil Nadu, India
 

Alkaline-earth oxides (AeO; Ae = Mg, Ca and Sr) doped with group VII (F, Cl, Br and I) elements as promising spin-injector materials have been investigated by using first principles full-potential linearized augmented plane-wave method. The substitution of group VII elements turns the insulator host AeO into ferromagnetic and some of them exhibit half-metallic ferromagnetic property with an integer magnetic moment of 3.00 μB/cell. The spin-resolved electronic band structure and density of states show that the Ae0.875M0.125O compounds exhibit spin-dependent transport properties, in which the conduction proceeds entirely via the minority spin state in F-doped AeO and through majority spin state in Cl, Br and I-doped CaO and SrO. The comparison of local spin density approximation and generalized gradient approximation is also carried out. The results show that the origin of ferromagnetism in Ae0.875M0.125O is attributed to the p-p hybridization interaction betwwn group VII elements and oxygen.

Keywords

Alkaline-Earth Oxides, First Principles Calculation, Half-Metallic Ferromagnet, Non-Magnetic Impurity.
User
Notifications
Font Size


  • de Gischolar_main RA, Mueller FM, van Engen PG, Buschow KHJ. New class of materials: Half-metallic ferromagnets, Phys Rev Lett. 1983; 50:2024–7. Available from: https://doi.org/10.1103/PhysRevLett.50.2024

  • Zhao YH, Xie WH, Zhu LF, Liu BG. Half-metallic ferromagnets based on the rock-salt IV-VI semiconductor GeTe, Journal of Physics: Condensed Matter. 2006; 18:10259. Available from: https://doi.org/10.1088/0953-8984/18/45/012

  • Kenmochi K, Seike M, Sato K, Yanase A, Katayama YH. New class of diluted ferromagnetic semiconductors based on CaO without transition metal elements. Jpn J Appl Phys. 2004; 43:L934–6. Available from: https://doi.org/10.1143/JJAP.43.L934

  • Kenmochi K, Dinh VA, Sato K, Yanase A, Katayama-Yoshida H. Materials design of transparent and half-metallic ferromagnets of MgO, SrO and BaO without magnetic elements. J Phys Soc Jpn. 2004; 73:2952–4. Available from: https://doi.org/10.1143/JPSJ.73.2952

  • Shein IR, Ryzhkov MV, Gorbunova MA, Makurin YN, Ivanovskii AL. Magnetization of beryllium oxide in the presence of nonmagnetic impurities: Boron, carbon, and nitrogen. JETP Lett. 2007; 85:246–50. Available from: https://doi.org/10.1134/S0021364007050062

  • Liu J, Chen L, Dong HN, Zheng RL. First-principle study on the magnetic properties of six potential half-metallic ferromagnets: C-doped alkaline-earth chalcogenides. Appl Phys Lett. 2009; 95132502. Available from: https://doi.org/10.1063/1.3242013

  • Blaha P, Schwarz K, Sorantin P, Trickey SB. Full-potential, linearized augmented plane wave programs for crystalline systems. Comput Phys Commun. 1990; 59399–415. Available from: https://doi.org/10.1016/0010-4655(90)90187-6

  • Ceperley DM, Alder BJ. Ground state of the electron gas by a stochastic method. Phys Rev Lett. 1980; 45566–9. Available from: https://doi.org/10.1103/PhysRevLett.45.566

  • Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996; 77:3865–8. PMid:10062328: Available from: https://doi.org/10.1103/PhysRevLett.77.3865

  • Koelling DD, Harmon BN. A technique for relativistic spin-polarised calculations. J Phys C: Solid State Phys. 1977; 10:3107–14. Available from: https://doi.org/10.1088/0022-3719/10/16/019

  • Blochl PE, Jepsen O, Andersen OK. Improved tetrahedron method for Brillouin-zone integrations. Phys Rev B. 1994; 49:16223–33. Available from: https://doi.org/10.1103/PhysRevB.49.16223

  • Yogeswari M, Umamaheswari R, Kalpana G. First principles study of electronic and magnetic properties of AeS0.875X0.125 (Ae = Mg, Ca and Sr; X = N, P, As and Sb). Computational Materials Science. 2012; 54:219–26. Available from: https://doi.org/10.1016/j.commatsci.2011.11.008

  • Fei Y. Effects of temperature and composition on the bulk modulus of (Mg,Fe)O. Amer Mineral. 1999; 84:272–6. Available from: https://doi.org/10.2138/am-1999-0308

  • Speziale S, Zha CS, Duffy TS, Hemley RJ, Mao HK. Quasi-hydrostatic compression of magnesium oxide to 52 GPa- Implications for the pressure-volume-temperature equation of state. J Geophys Res. 2001; 106:515–28. Available from: https://doi.org/10.1029/2000JB900318

  • Tsuchiya T, Kawamura K. Systematics of elasticity: Ab initio study in B1-type alkaline earth oxides. J Chem Phys. 2001; 114:10086–93. Available from: https://doi.org/10.1063/1.1371498

  • Jaffe JE, Snyder JA, Lin Z, Hess AC. LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO. Phys Rev B. 2000; 62:1660–5. Available from: https://doi.org/10.1103/PhysRevB.62.1660

  • Birch F. Finite elastic strain of cubic crystals. Phys Rev B. 1947; 71:809–24. Available from: https://doi.org/10.1103/PhysRev.71.809

  • Long R, English NJ. Magnetic properties of first-row element-doped ZnS semiconductors: A density functional theory investigation. Phys Rev B. 2009; 80:115212. Available from: https://doi.org/10.1103/PhysRevB.80.115212

  • Mehl MJ, Cohen RE, Krakauer H. Linearized augmented plane wave electronic structure calculations for MgO and CaO. J Geophys Res. 1988; 93:8009–22. Available from: https://doi.org/10.1029/JB093iB07p08009

  • Mao HK, Bell PM. Equations of state of MgO and ε Fe under static pressure conditions. J Geophys Res. 1979; 84:4533–6. Available from: https://doi.org/10.1029/JB084iB09p04533

  • Karki BB, Crain J. Structure and elasticity of CaO at high pressure. J Geophys Res. 1998; 103:12405–12. Available from: https://doi.org/10.1029/97JB03674

  • Marinelli F, Lichanot A. Elastic constants and electronic structure of alkaline-earth chalcogenides. Performances of various Hamiltonians. Chem Phys Lett. 2003; 367:430–8. Available from: https://doi.org/10.1016/S0009-2614(02)01698-6

  • Richet P, Mao HK, Bell PM. Static compression and equation of state of CaO to 1.35 Mbar. J Geophys Res. 1988; 93:15279–88. Available from: https://doi.org/10.1029/JB093iB12p15279

  • Labidi M, Labidi S, Ghemid S, Meradji H, Hassan FEH. Structural, electronic, thermodynamic and optical properties of alkaline earth oxides MgO, SrO and their alloys. Phys Scr. 2010; 82:045605. Available from: https://doi.org/10.1088/0031-8949/82/04/045605

  • Ethiraj RD, Kalpana G. Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: first-principles calculations. Journal of Materials Science. 2012; 47:2316–21. Available from: https://doi.org/10.1007/s10853-011-6046-y

  • Yogeswari M, Kalpana G. Electronic structure and half-metallic ferromagnetism in (C, Si, Ge and Sn) doped alkaline-earth sulfides: A first principles approach. Journal of Alloys and Compounds. 2013l; 573:83–9. Available from: https://doi.org/10.1016/j.jallcom.2013.03.275

  • Yogeswari M, Umamaheswari R, Kalpana G. Half-metallic ferromagnetism in MgS by doping with Sp-element: A first-principles calculations. Advanced Materials Research. Trans Tech Publications. 2013; 665: 22–8.


Abstract Views: 670

PDF Views: 429




  • First Principles Investigation of Half-Metallic Ferromagnetism in Alkaline-Earth Oxides Doped with Group VII Elements

Abstract Views: 670  |  PDF Views: 429

Authors

M. Yogeswari
Department of Physics, Vellalar College for Women, Thindal, Erode - 638012, Tamil Nadu, India
G. Kalpana
Department of Physics, College of Engineering, Guindy Campus, Anna University, Chennai - 600025, Tamil Nadu, India

Abstract


Alkaline-earth oxides (AeO; Ae = Mg, Ca and Sr) doped with group VII (F, Cl, Br and I) elements as promising spin-injector materials have been investigated by using first principles full-potential linearized augmented plane-wave method. The substitution of group VII elements turns the insulator host AeO into ferromagnetic and some of them exhibit half-metallic ferromagnetic property with an integer magnetic moment of 3.00 μB/cell. The spin-resolved electronic band structure and density of states show that the Ae0.875M0.125O compounds exhibit spin-dependent transport properties, in which the conduction proceeds entirely via the minority spin state in F-doped AeO and through majority spin state in Cl, Br and I-doped CaO and SrO. The comparison of local spin density approximation and generalized gradient approximation is also carried out. The results show that the origin of ferromagnetism in Ae0.875M0.125O is attributed to the p-p hybridization interaction betwwn group VII elements and oxygen.

Keywords


Alkaline-Earth Oxides, First Principles Calculation, Half-Metallic Ferromagnet, Non-Magnetic Impurity.

References





DOI: https://doi.org/10.15613/sijrs%2F2016%2Fv3i1%2F146546