296
Views
16
CrossRef citations to date
0
Altmetric
Part A: Materials Science

An ab initio study on the structural, electronic and mechanical properties of quaternary full-Heusler alloys FeMnCrSn and FeMnCrSb

Pages 1656-1673 | Received 15 Jan 2018, Accepted 06 Mar 2018, Published online: 23 Mar 2018

References

  • F. Heusler , Über magnetische Manganlegierungen , Verh. Dtsch. Phys. Ges. 12 (1903), p. 219.
  • R.A. de Groot , F.M. Mueller , P.G. van Engen , and K.H.J. Buschow , New class of materials: Half-metallic ferromagnets , Phys. Rev. Lett. 50 (1983), pp. 2024–2027.
  • M. Jourdan , J. Minar , J. Braun , A. Kronenberg , S. Chadov , B. Balke , A. Gloskovskii , M. Kolbe , H.J. Elmers , G. Schönhense , H. Ebert , C. Felser , and M. Klaui , Direct observation of half-metallicity in the Heusler compound Co2MnSi , Nat. Commun. 5 (2014), p. 3974.
  • Y. Sakuraba , K. Izumi , T. Iwase , S. Bosu , K. Saito , K. Takanashi , Y. Miura , K. Futatsukawa , K. Abe , and M. Shirai , Mechanism of large magnetoresistance in Co2MnSi/Ag/Co2MnSi devices with current perpendicular to the plane , Phys. Rev. B 82 (2010), p. 149.10.1103/PhysRevB.82.094444
  • R. Kainuma , Y. Imano , W. Ito , Y. Sutou , H. Morito , S. Okamoto , O. Kitakami , K. Oikawa , A. Fujita , T. Kanomata , and K. Ishida , Magnetic-field-induced shape recovery by reverse phase transformation , Nature 439 (2006), pp. 957–960.10.1038/nature04493
  • A. Planes , L. Manosa , and M. Acet , Magnetocaloric effect and its relation to shape-memory properties in ferromagnetic Heusler alloys , J. Phys.: Condens. Matter 21 (2009), p. 233201.
  • L. Mañosa , D. González-Alonso , A. Planes , E. Bonnot , M. Barrio , J.L. Tamarit , S. Aksoy , and M. Acet , Giant solid-state barocaloric effect in the Ni–Mn–In magnetic shape-memory alloy , Nat. Mater. 9 (2010), pp. 478–481.10.1038/nmat2731
  • S. Chadov , X. Qi , J. Kübler , G.H. Fecher , C. Felser , and S.C. Zhang , Tunable multifunctional topological insulators in ternary Heusler compounds , Nat. Mater. 9 (2010), pp. 541–545.10.1038/nmat2770
  • S. Ouardi , G.H. Fecher , C. Felser , and J. Kübler , Realization of Spin Gapless Semiconductors: The Heusler Compound Mn2CoAl , Phys. Rev. Lett. 110 (2013), p. 100401.10.1103/PhysRevLett.110.100401
  • M. Gilleßen and R. Dronskowski , A combinatorial study of full Heusler alloys by first-principles computational methods , J. Comput. Chem. 30 (2009), pp. 1290–1299.10.1002/jcc.v30:8
  • M. Gilleben and R. Dronskowski , A combinatorial study of inverse Heusler alloys by first-principles computational methods , J. Comput. Chem. 31 (2010), pp. 612–619.
  • K. Yakushiji , K. Saito , S. Mitani , K. Takanashi , Y.K. Takahashi , and K. Hono , Current-perpendicular-to-plane magnetoresistance in epitaxial Co2MnSi/Cr/Co2MnSi trilayersi , Appl. Phys. Lett. 88 (2006), p. 222504.10.1063/1.2207987
  • I. Galanakis , Orbital magnetism in the half-metallic Heusler alloys , Phys. Rev. B 71 (2005), p. 15.10.1103/PhysRevB.71.012413
  • G.A. Prinz , Magnetoelectronics , Science 282 (1998), pp. 1660–1663.10.1126/science.282.5394.1660
  • W. Wang , H. Sukegawa , R. Shan , S. Mitani , and K. Inomata , Giant tunneling magnetoresistance up to 330% at room temperature in sputter deposited Co2FeAl/MgO/CoFe magnetic tunnel junctions , Appl. Phys. Lett. 95 (2009), p. 182502.10.1063/1.3258069
  • N. Tezuka , N. Ikeda , F. Mitsuhashi , and S. Sugimoto , Improved tunnel magnetoresistance of magnetic tunnel junctions with Heusler Co2FeAl0.5Si0.5 electrodes fabricated by molecular beam epitaxy , Appl. Phys. Lett. 94 (2009), p. 162504.10.1063/1.3116717
  • N. Tezuka , N. Ikeda , S. Sugimoto , and K. Inomata , 175% tunnel magnetoresistance at room temperature and high thermal stability using Co2FeAl0.5Si0.5 , Appl. Phys. Lett. 89 (2006), p. 252508.10.1063/1.2420793
  • M.I. Katsnelson , V.Y. Irkhin , L. Chioncel , A.I. Lichtenstein , and R.A. de Groot , Half-metallic ferromagnets: From band structure to many-body effects , Rev. Mod. Phys. 80 (2008), pp. 315–378.10.1103/RevModPhys.80.315
  • C. Felser , G.H. Fecher , and B. Balke , Spintronics: A challenge for materials science and solid-state chemistry , Angew. Chem. Int. Ed. 46 (2007), pp. 668–699.10.1002/(ISSN)1521-3773
  • K.H.J. Buschow and P.G. van Engen , Magnetic and magneto-optical properties of Heusler alloys based on aluminium and gallium , J. Magn. Magn. Mater. 25 (1981), pp. 90–96.10.1016/0304-8853(81)90151-7
  • R.Y. Umetsu , K. Kobayashi , R. Kainuma , Y. Yamaguchi , K. Ohoyama , A. Sakuma , and K. Ishida , Powder neutron diffraction studies for the L21 phase of Co2YGa (Y = Ti, V, Cr, Mn and Fe) Heusler alloys , J. Alloys Compd. 499 (2010), pp. 1–6.10.1016/j.jallcom.2010.02.191
  • G. Gökoğlu , Ab initio electronic structure of NiCoCrGa half-metallic quaternary Heusler Compound, Solid State Sci. 14 (2012), pp. 1273–1276.
  • K. Özdoğan , E. Şaşıoğlu , B. Aktaş , and I. Galanakis , Doping and disorder in the Co2MnAl and Co2MnGa half-metallic Heusler alloys , Phys. Rev. B 74 (2006), p. 172412.10.1103/PhysRevB.74.172412
  • K.R. Kumar , N.H. Mumar , P.D. Babu , S. Venkatesh , and S. Ramakrishnan , Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn2VGa , J. Phys.: Condens. Matter 24 (2012), p. 336007.
  • K. Inomata , M. Wojcik , E. Jedryka , N. Ikeda , and N. Tezuka , Site disorder in Co2Fe(Al, Si) Heusler alloys and its influence on junction tunnel magnetoresistance , Phys. Rev. B 77 (2008), p. 32616.10.1103/PhysRevB.77.214425
  • S. Ouardi , C. Shekhar , G.H. Fecher , X. Kozina , G. Stryganyuk , C. Felser , S. Ueda , and K. Kobayashi , Electronic structure of Pt based topological Heusler compounds with C1b structure and ‘zero band gap’ , Appl. Phys. Lett. 98 (2011), p. 211901.10.1063/1.3592834
  • I. Galanakis , P. Mavropoulos , and P.H. Dederichs , Electronic structure and Slater-Pauling behaviour in half-metallic Heusler alloys calculated from first principles , J. Phys. D: Appl. Phys. 39 (2006), pp. 765–775.10.1088/0022-3727/39/5/S01
  • H. van Leuken and R.A. de Groot , Half-metallic antiferromagnets , Phys. Rev. Lett. 74 (1995), pp. 1171–1173.10.1103/PhysRevLett.74.1171
  • X. Hu , Half-metallic antiferromagnet as a prospective material for spintronics , Adv. Mater. 24 (2012), pp. 294–298.10.1002/adma.201102555
  • H. Kurt , K. Rode , M. Venkatesan , P. Stamenov , and J.M.D. Coey , High spin polarization in epitaxial films of ferrimagnetic Mn3Ga , Phys. Rev. B 83 (2011), p. 020405(R).10.1103/PhysRevB.83.020405
  • X. Dai , G. Liu , G.H. Fecher , C. Felser , Y. Li , and H. Liu , New quarternary half metallic material CoFeMnSi , J. Appl. Phys. 105 (2009), p. 07E901.10.1063/1.3062812
  • V. Alijani , J. Winterlik , G.H. Fecher , S.S. Naghavi , and C. Felser , Quaternary half-metallic Heusler ferromagnets for spintronics applications , Phys. Rev. B 83 (2011), p. 219.10.1103/PhysRevB.83.184428
  • K. Özdoğan , E. Şaşıoğlu , and I. Galanakis , Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: Half-metallicity, spin-gapless and magnetic semiconductors, J. Appl. Phys. 113 (2013), p. 193903.10.1063/1.4805063
  • M. Singh , H.S. Saini , J. Thakur , A.H. Reshak , and M.K. Kashyap , Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb , J. Alloys Compd. 580 (2013), pp. 201–204.10.1016/j.jallcom.2013.05.111
  • G. Kresse and J. Hafner , Ab initio molecular dynamics for liquid metals , Phys. Rev. B 47 (1993), pp. 558–561.10.1103/PhysRevB.47.558
  • G. Kresse and J. Furthmüller , Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set , Comput. Mater. Sci. 6 (1996), pp. 15–50.10.1016/0927-0256(96)00008-0
  • W. Kohn and L.J. Sham , Self-consistent equations including exchange and correlation effects , Phys. Rev. A 140 (1965), pp. A1133–A1138.10.1103/PhysRev.140.A1133
  • P. Hohenberg and W. Kohn , Inhomogeneous electron gas , Phys. Rev. 136 (1964), pp. B864–B871.10.1103/PhysRev.136.B864
  • J.P. Perdew , K. Burke , and M. Ernzerhof , Generalized gradient approximation made simple , Phys. Rev. Lett. 77 (1996), pp. 3865–3868.10.1103/PhysRevLett.77.3865
  • P. Vinet , J.H. Rose , J. Ferrante , and J.R. Smith , Universal features of the equation of state of solids , J. Phys.: Condens. Matter 1 (1989), pp. 1941–1963.
  • E. Zhao and Z. Wu , Electronic and mechanical properties of 5d transition metal mononitrides via first principles , J. Solid State Chem. 181 (2008), pp. 2814–2827.10.1016/j.jssc.2008.07.022
  • A. Williams , V. Moruzzi , A. Malozemoff , and K. Terakura , Generalized Slater-Pauling curve for transition-metal magnets , IEEE Trans. Magn. 19 (1983), pp. 1983–1988.10.1109/TMAG.1983.1062706
  • I. Galanakis , P.H. Dederichs , and N. Papanikolaou , Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys , Phys. Rev. B 66 (2002), p. 1488.10.1103/PhysRevB.66.174429
  • Y.L. Page and P. Saxe , Symmetry-general least-squares extraction of elastic coefficients from ab initio total energy calculations , Phys. Rev. B 63 (2001), p. 10.10.1103/PhysRevB.63.174103
  • G. Grimvall , Thermophysical Properties of Materials (Enlarged and Revised Version) , Elsevier, Amsterdam, 1999.
  • F. Mouhat and F.X. Coudert , Necessary and sufficient elastic stability conditions in various crystal systems , Phys. Rev. B 90 (2014), p. 224104.10.1103/PhysRevB.90.224104
  • D.C. Gupta and S. Ghosh , First-principal study of full Heusler alloys Co2VZ (Z = As, In) , J. Magn. Magn. Mater. 435 (2017), pp. 107–116.10.1016/j.jmmm.2017.03.067
  • W. Voigt , Lehrbuch der Kristallphysik [The textbook of crystal physics] , B.G. Teubner, Leipzig und Berlin, 1928.
  • A. Reuss , Berechnung der Fliessgrenze von Mischkristallen auf Grund der Plastizitatsbedingung fur Einkristalle [Calculation of the liquid limit of mixed crystals on the basis of the plasticity condition for single crystals] , J. Appl. Math. Mech. 9 (1929), pp. 49–58.
  • R. Hill , The elastic behaviour of a crystalline aggregate , Proc. Phys. Soc. A 65 (1952), pp. 349–354.10.1088/0370-1298/65/5/307
  • D.H. Wu , H.C. Wang , L.T. Wei , R.K. Pan , and B.Y. Tang , First-principles study of structural stability and elastic properties of MgPd3 and its hydride , J. Magnes. Alloy. 2 (2014), pp. 165–174.10.1016/j.jma.2014.06.001
  • S.F. Pugh , XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , Lond. Edinb. Dubl. Phil. Mag. 45 (1954), pp. 823–843.10.1080/14786440808520496
  • H. Fu , D. Li , F. Peng , T. Gao , and X. Cheng , Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures , Comput. Mater. Sci. 44 (2008), pp. 774–778.10.1016/j.commatsci.2008.05.026
  • K. Lau and A.K. McCurdy , Elastic anisotropy factors for orthorhombic, tetragonal, and hexagonal crystals , Phys. Rev. B 58 (1998), pp. 8980–8984.10.1103/PhysRevB.58.8980
  • O.L. Anderson , A simplified method for calculating the debye temperature from elastic constants , J. Phys. Chem. Solids 24 (1963), pp. 909–917.10.1016/0022-3697(63)90067-2
  • E. Schreiber , O.L. Anderson , and N. Soga , Elastic Constants and their Measurements , McGraw-Hill, New York , 1973.
  • M.E. Fine , L.D. Brown , and H.L. Marcus , Elastic constants versus melting temperature in metals , Scr. Metall. 18 (1984), pp. 951–956.10.1016/0036-9748(84)90267-9

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.