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采用基于密度泛函理论的投影缀加波方法研究了Heusler合金Pd2CrAl的四方变形、磁性和弹性常数. 四方变形中,Pd2CrAl在c/a1.20处出现总能的局域最小值,对应一个稳定的马氏体. Pd2CrAl的L21结构和四方结构的单胞总磁矩分别为3.825B和3.512B. 在这两种结构中Cr原子均是Pd2CrAl总磁矩的主要贡献者,Pd和Cr原子间存在很强的杂化作用,Cr的3d电子的t2g和eg两个亚能带是Pd2CrAl磁性的主要来源. 弹性常数的计算结果显示,Pd2CrAl的L21结构和四方结构的弹性常数均满足相应结构的稳定性判据.Tetragonal distortion, magnetism and elastic constants of Pd2CrAl Heusler alloy are calculated by first principles based on the density function theory with projector augmented wave pseudopotential. Analysis of tetragonal distortion shows that there is a local minimum total energy at c/a1.20, which corresponds to a stable martensitic phase. The magnetic moments of formula unit cells for L21 and tetragonal structure are 3.825B and 3.512B, respectively. There is very strong hybridization between Pd and Cr, and magnetism originates mainly from the 3d-t2g and 3d-eg subbands of Cr atom in the two structures. Elastic constants of both L21 and tetragonal structure of Pd2CrAl satisfy their stability conditions, respectively.
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Keywords:
- Heusler alloy /
- tetragonal deformation /
- magnetic property /
- elastic constants
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[6] [7] Luo L J, Zhong C G, Jiang X F, Fang J H, Jiang Q 2010 Acta Phys. Sin. 59 521 (in Chinese) [罗礼进、仲崇贵、江学范、方靖淮、蒋 青 2010 物理学报 59 521]
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[24] [25] Francis B 1947 Phys. Rev. 71 809
[26] [27] Bain E C 1924 Trans. Am. Inst. Min. Metall. Eng. 70 25
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[31] [32] Pons J, Chernenko V A, Santamarta R, Cesari E 2000 Acta Mater. 48 3027
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[38] Wallace D C 1972 Thermodynamics of Crystals (New York: John Wiley Sons) p39
[39] [40] [41] Jona F, Marcus P M 2001 Phys. Rev. B 63 094113
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[1] Heusler F, Starck W, Haupt E 1903 Verb. Dtsch. Phys. Ges. 5 219
[2] [3] Fecher G H, Felser C 2007 J. Phys. D 40 1582
[4] [5] Zhang W, Qian Z N, Sui Y, Liu Y Q, Su W H, Zhang M, Liu Z H, Liu G D, Wu G H 2005 Acta Phys. Sin. 54 4879 (in Chinese) [张 炜、千正男、隋 郁、刘玉强、苏文辉、张 铭、柳祝红、刘国栋、吴光恒 2005 物理学报 54 4879]
[6] [7] Luo L J, Zhong C G, Jiang X F, Fang J H, Jiang Q 2010 Acta Phys. Sin. 59 521 (in Chinese) [罗礼进、仲崇贵、江学范、方靖淮、蒋 青 2010 物理学报 59 521]
[8] Ozdemir K S, Uludog A M, Karama I, Cagin T 2008 Phys. Stat. Sol. A 205 1026
[9] [10] [11] Martynov V V 1995 J. Phys. Coll. 5 91
[12] [13] Wernick J H, Hull G W, Bernardini J E, Waszczak J V 1983 Mater. Lett. 2 90
[14] Kierstead H A, Dunlap B D, Malik S K, Umarji A M, Shenoy G 1985 Phys. Rev. B 32 135
[15] [16] Shelton R N, Hausermann-Berg L S, Johnson M J, Klavins P, Yang H D 1986 Phys. Rev. B 34 199
[17] [18] [19] Gonze X, Beuken J M, Caracas R 2002 Comput. Mater. Sci. 25 478
[20] [21] Torrent M, Jollet F, Bottin F 2008 Comput. Mater. Sci. 42 337
[22] [23] Gillessen M 2009 Ph. D. Dissertation (Aachen: Aachen University)
[24] [25] Francis B 1947 Phys. Rev. 71 809
[26] [27] Bain E C 1924 Trans. Am. Inst. Min. Metall. Eng. 70 25
[28] Alippi P, Marcus P M, Scheffler M 1997 Phys. Rev. Lett. 78 3892
[29] [30] Martynov V V, Kokorin V V 1992 J. Phys. 2 739
[31] [32] Pons J, Chernenko V A, Santamarta R, Cesari E 2000 Acta Mater. 48 3027
[33] [34] [35] Mehl M J, Osburn J E, Papaconstantopoulos D A, Klein B M 1990 Phys. Rev. B 41 10311
[36] [37] Rached H, Rached D, Khenata R, Reshak A H, Rabah M 2009 Phys. Stat. Sol. B 246 1580
[38] Wallace D C 1972 Thermodynamics of Crystals (New York: John Wiley Sons) p39
[39] [40] [41] Jona F, Marcus P M 2001 Phys. Rev. B 63 094113
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