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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.
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[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
-
[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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