Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn2LiGe

Abstract

Abstract: Using first-principles calculations based on density-functional theory, this paper investigates the electronic structure and magnetic properties of the Heusler alloy Mn₂LiGe bulk and its (001) surfaces. The Mn₂LiGe bulk is demonstrated to be inverse Heusler alloy with space group of F43m and lattice constant of 5.87 Å. A direct band gap with a width of 1.1 eV near the Fermi surface of the spin-down channel is detected. The Mn₂LiGe bulk possesses stable half-metallic and magnetism in the lattice constant range of 5.55~6.33 Å. In addition, six different surface structures of Mn₂LiGe are constructed in this paper. The first layer atoms on the surface undergo different displacements, increasing the surface roughness. Due to surface effects, the magnetic properties of atoms on the surface are different compared to those in the bulk. Both the Mn^AMn^A and Mn^BMn^B surface structures have the highest magnetic moments, while the LiLi and the GeGe surface structures have the lowest magnetic moments. Electronic structure calculations show that the half-metallic band gap present in the bulk is destroyed in all six surface structures and the spin polarization is weakened in varying degrees. Only the LiLi surface structure maintains up to 99.9% of the surface spin polarization, making the surface an excellent prospect for applications in spintronic devices.

Key words: first-principles, Heusler alloy, surface, electronic structure, magnetic property, spin polarization

CLC Number:

O469

SUN Liang, ZHANG Yu, WANG Qun. Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn₂LiGe[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(8): 1378-1385.

References

[1] ŽUTIĆ I, FABIAN J, DAS SARMA S. Spintronics: fundamentals and applications[J]. Reviews of Modern Physics, 2004, 76(2): 323-410.
[2] BHATTI S, SBIAA R, HIROHATA A, et al. Spintronics based random access memory: a review[J]. Materials Today, 2017, 20(9): 530-548.
[3] TAIRA T, ISHIKAWA T, ITABASHI N, et al. Spin-dependent tunnelling characteristics of fully epitaxial magnetic tunnel junctions with a Heusler alloy Co₂MnGe thin film and a MgO barrier[J]. Journal of Physics D: Applied Physics, 2009, 42(8): 084015.
[4] FURUBAYASHI T, KODAMA K, SUKEGAWA H, et al. Current-perpendicular-to-plane giant magnetoresistance in spin-valve structures using epitaxial Co₂FeAl_0.5Si_0.5/Ag/Co₂FeAl_0.5Si_0.5 trilayers[J]. Applied Physics Letters, 2008, 93(12): 122507.
[5] KATSNELSON M I, IRKHIN V Y, CHIONCEL L, et al. Half-metallic ferromagnets: from band structure to many-body effects[J]. Reviews of Modern Physics, 2008, 80(2): 315-378.
[6] DE GROOT R A, MUELLER F M, VAN ENGEN P G, et al. New class of materials: half-metallic ferromagnets[J]. Physical Review Letters, 1983, 50(25): 2024-2027.
[7] INOMATA K, OKAMURA S, GOTO R, et al. Large tunneling magnetoresistance at room temperature using a heusler alloy with the B2 structure[J]. Japanese Journal of Applied Physics, 2003, 42: L419-L422.
[8] KUDRNOVSKÝ J, DRCHAL V, TUREK I, et al. Electronic, magnetic, and transport properties and magnetic phase transition in quaternary (Cu, Ni)MnSb Heusler alloys[J]. Physical Review B, 2008, 78(5): 054441.
[9] WURMEHL S, FECHER G H, KANDPAL H C, et al. Investigation of Co₂FeSi: the Heusler compound with highest Curie temperature and magnetic moment[J]. Applied Physics Letters, 2006, 88(3):032503.
[10] UMETSU R Y, KOBAYASHI K, KAINUMA R, et al. Magnetic properties and band structures of half-metal-type Co₂CrGa Heusler alloy[J]. Applied Physics Letters, 2004, 85(11): 2011-2013.
[11] KELLOU A, FENINECHE N E, GROSDIDIER T, et al. Structural stability and magnetic properties in X₂AlX’(X=Fe, Co, Ni; X’=Ti, Cr) Heusler alloys from quantum mechanical calculations[J]. Journal of Applied Physics, 2003, 94(5): 3292-3298.
[12] PICOZZI S, CONTINENZA A, FREEMAN A. Co₂MnX (X=Si, Ge, Sn) Heusler compounds: an ab initio study of their structural, electronic, and magnetic properties at zero and elevated pressure[J]. Physical Review B, 2002, 66: 094421.
[13] JOURDAN M, MINÁR J, BRAUN J, et al. Direct observation of half-metallicity in the Heusler compound Co₂MnSi[J]. Nature Communications, 2014, 5: 3974.
[14] KHOSRAVIZADEH S, HASHEMIFAR S J, AKBARZADEH H. First-principles study of the Co₂FeSi(001) surface and Co₂FeSi/GaAs(001) interface[J]. Physical Review B, 2009, 79(23): 235203.
[15] HUANG H M, LUO S J, YAO K L. First-principles study of half-metallic properties of the Heusler alloy Ti₂CoGe[J]. Journal of Magnetism and Magnetic Materials, 2012, 324(16): 2560-2564.
[16] OUARDI S, FECHER G H, FELSER C, et al. Realization of spin gapless semiconductors: the Heusler compound Mn₂CoAl[J]. Physical Review Letters, 2013, 110(10): 100401.
[17] GALANAKIS I, ÖZDOĞAN K, ŞAŞıOĞLU E, et al. Conditions for spin-gapless semiconducting behavior in Mn₂CoAl inverse Heusler compound[J]. Journal of Applied Physics, 2014, 115(9): 093908.
[18] JAMER M E, ASSAF B A, DEVAKUL T, et al. Magnetic and transport properties of Mn₂CoAl oriented films[J]. Applied Physics Letters, 2013, 103(14): 142403.
[19] LI J C, JIN Y J. Half-metallicity of the inverse Heusler alloy Mn₂CoAl(001) surface: a first-principles study[J]. Applied Surface Science, 2013, 283: 876-880.
[20] SKAFTOUROS S, ÖZDOGAN K, SASIOGLU E, et al. Search for spin gapless semiconductors: the case of inverse Heusler compounds[J]. Applied Physics Letters, 2013, 102(2): 022402.
[21] PAUDEL R, ZHOU F, LIAO M Q, et al. Half-metallicity and magnetism of CoFeHfGe novel quaternary Heusler alloy in bulk form as well as (100) and (001) surfaces: an ab initio study[J]. Journal of Physics and Chemistry of Solids, 2020, 136: 109190.
[22] HUSSAIN M K, GAO G Y, YAO K L. Investigations of the electronic and magnetic structures at Heusler alloy surface: Co₂TiGe (001)[J]. Journal of Electron Spectroscopy and Related Phenomena, 2015, 203: 45-50.
[23] KHALAF AL-ZYADI J, KADHIM A A, YAO K L. Half-metallicity of the (001), (111) and (110) surfaces of CoRuMnSi and interface half-metallicity of CoRuMnSi/CdS[J]. RSC Advances, 2018, 8(45): 25653-25663.
[24] FENG Y, CHEN X R, ZHOU T, et al. Structural stability, half-metallicity and magnetism of the CoFeMnSi/GaAs(001) interface[J]. Applied Surface Science, 2015, 346: 1-10.
[25] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, Condensed Matter, 1996, 54(16): 11169-11186.
[26] KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999, 59(3): 1758-1775.
[27] BLÖCHL P E. Projector augmented-wave method[J]. Physical Review B, 1994, 50(24): 17953-17979.
[28] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[29] ALLEGRETTI F, O’BRIEN S, POLCIK M, et al. Adsorption bond length for H₂O on TiO₂(110): a key parameter for theoretical understanding[J]. Physical Review Letters, 2005, 95(22): 226104.

Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn₂LiGe

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