摘要The electronic structures, magnetism, and half-metallicity of half-Heusler alloys XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb) are investigated by means of the full-potential linearized augmented plane wave method within the generalized gradient approximation. We consider three types of atomic ordering (i.e., α, β, and γ phases for all of the alloys) and find that the α phase is energetically the most stable. From the calculated density of states and the total magnetic moments, we find that NiMnZ (Z=As, Sb) and NiCrAs are half-metallic ferromagnets, MnCrAs is a half-metallic antiferromagnet, and NiCrSb (MnCrSb) is almost a half-metallic ferromagnet (antiferromagnet).
Abstract:The electronic structures, magnetism, and half-metallicity of half-Heusler alloys XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb) are investigated by means of the full-potential linearized augmented plane wave method within the generalized gradient approximation. We consider three types of atomic ordering (i.e., α, β, and γ phases for all of the alloys) and find that the α phase is energetically the most stable. From the calculated density of states and the total magnetic moments, we find that NiMnZ (Z=As, Sb) and NiCrAs are half-metallic ferromagnets, MnCrAs is a half-metallic antiferromagnet, and NiCrSb (MnCrSb) is almost a half-metallic ferromagnet (antiferromagnet).
LI Guan-Nan;JIN Ying-Jiu. First-Principles Study on the Half-Metallicity of Half-Heusler Alloys: XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb)[J]. 中国物理快报, 2009, 26(10): 107101-107101.
LI Guan-Nan, JIN Ying-Jiu. First-Principles Study on the Half-Metallicity of Half-Heusler Alloys: XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb). Chin. Phys. Lett., 2009, 26(10): 107101-107101.
[1] Prinz G A 1995 Physics Today 48 58 [2] Kobayashi K I, Kimura T, Sawada H, Terakura K and Tokura K1998 Nature 395 677 [3] LIU H R, Shamaila S, CHEN J Y, Sharif R, LU Q F and HAN XF 2009 Chin. Phys. Lett. 26 077503 [4] Tang X L, Zhang H W, Su H and Jing Y L 2008 Chin.Phys. Lett. 25 3769 [5] Ji Y Q, Niu Z P, Feng C D and Xing D Y 2008 Chin.Phys. Lett. 25 691 [6] WANG D and XIONG S J 2008 Chin. Phys. Lett. 251102 [7] de Groot R A, Mueller F M, van Engen P G and Buschow K H J1983 Phys. Rev. Lett. 50 2024 [8] Kirillova M M, Makhnev A A, Shreder E I, Dyakina V P andGorina N B 1995 phys. stat. sol. (b) 187 231 [9] Hanssen K E H M, Mijnarends P E, Rabou L P L M and BuschowK H J 1990 Phys. Rev. B 42 1533 [10] Soulen Jr R J, Byers J M, Osofsky M S, Nadgorny B,Ambrose T, Cheng S F, Broussard P R, Tanaka C T, Nowak J, Moodera JS, Barry A and Coey J M D 1998 Science 282 85 [11] Ristoiu D, Nozie`res J P, Borca C N, Borca B and Dowben PA 2000 Appl. Phys. Lett. 76 2349 [12] \"{O\v{g\"{ut S and Rabe K M 1995 Phys. Rev. B 51 10443 [13] Larson P, Mahanti S D and Kanatzidis M G 2000 Phys.Rev. B 62 12754 [14] Dinh V A, Sato K and Katayama-Yoshida H 2008 J.Phys. Soc. Jpn. 77 014705 [15] Galanakis I, Dederichs P H and Papanikolaou N 2002 Phys.Rev. B 66 134428 Galanakis I, Mavropoulos P and Dederichs P H 2006 J.Phys. D: Appl. Phys. 39 765 [16] Nanda B R K and Dasgupta I 2003 J. Phys.: Condens.Matter 15 7307 [17] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 [18] Wimmer E, Krakauer H, Weinert M and Freeman A J 1981 Phys. Rev. B 24 864 and references therein Weinert M, Wimmer E and Freeman A J1983 Phys. Rev. B 26 4571 [19] http://www.flapw.de [20] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865 Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev.Lett. 78 1396(E) [21] Koelling D D and Harmon B N 1977 J. Phys. C 10 3107 [22] van Leuken H and de Groot R A 1995 Phys. Rev. Lett. 74 1171 [23] Galanakis I, \"{Ozdo\v{gan, \c{Sa\c{s{\io\v{glu Eand Akta\c{s 2007 Phys. Rev. B 75 092407 [24] Otto M J, van Woerden R A M, van der Valk P J, WijngaardJ, van Bruggen C F, Haas C and Buschow K H J 1989 J. Phys.:Condens. Matter 1 2341 [25] Dinh V A, Sato K and Katayama-Yoshida H 2008 arXiv:0801.2222