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The site preference, electronic structure, and magnetism of Heusler alloy Fe2RuSi are investigated theoretically and experimentally. The magnetic and electronic properties of Heusler alloys are strongly related to the atomic ordering and site preference in them. Usually, the site preference of the transition metal elements is determined by the number of their valence electrons. However, the recent results suggest that some new possible factors such as atomic radius should also be considered. Here we compare the phase stabilities of several different atomic orderings like XA, L21, DO3, L21B in Fe2RuSi, in which Fe and Ru atom have 8 valence electrons each, thus the influence of number of their valence electrons can be omitted. First-principles calculations suggest that Ru atom prefers entering sites A and C in the lattice. In ground state, the most stable structure is of XA type, in which Fe and Ru atoms occupy A and C sites, respectively and the second stable structure is L21B type, in which Fe and Ru atoms occupy A and C sites randomly. With Ru atom entering into the B site, the total energy increases rapidly. Thus there is still a strongly preferable occupation of Ru though Fe and Ru atom are isoelectronic. This confirms that the valence electrons rule may be not enough to determine the site preference of the transition metal element in Heusler alloy. The preferable occupation of Ru atom in Fe2RuSi can be explained from the electronic structure. It is found that in the XA DOS, there is strong hybridization between the electrons of the nearest Ru and Si or Fe (B) atom. However, in the high energy L21 structure the hybridization between Ru and the nearest Fe (A, C) is weak, which reduces its phase stability. This is confirmed further by the charge density difference calculation. Single phase Fe2RuSi with a lattice parameter of 5.79 is synthesized successfully. Comparing the superlattice reflections (111) and (200) in the experimental XRD pattern with those in the simulated patterns for different structures, we find that Fe2RuSi crystallizes in L21B structure rather than the most stable XA one at room temperature, which mainly originates from the contribution of mixed entropy to the free energy, and its caused atomic disorder at high temperatures. This disorder can be retained during the cooling procedure, while it does not influence the conclusion that Ru atom prefers the (A, C) sites in Fe2RuSi strongly. Finally, the saturation magnetization Ms at 5 K is 4.87 B/f.u., which agrees well with the theoretical result. The large total magnetic moment mainly comes from the contributions of Fe, especially Fe magnetic moments on B sites.
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Keywords:
- Heusler alloy /
- Fe2RuSi /
- electronic structure /
- site preference
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[2] Liu X H, Lin J B, Liu Y H, Jin Y J 2011 Acta Phys. Sin. 60 107104 (in Chinese) [刘新浩, 林景波, 刘艳辉, 金迎九 2011 60 107104]
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[7] Ouardi S, Fecher G H, Felser C, Kbler J 2013 Phys. Rev. Lett. 110 100401
[8] Zhu W, Liu E K, Zhang C Z, Qin Y B, Luo H Z, Wang W H, Du Z W, Li J Q, Wu G H 2012 Acta Phys. Sin. 61 027502 (in Chinese) [朱伟, 刘恩克, 张常在, 秦元斌, 罗鸿志, 王文洪, 杜志伟, 李建奇, 吴光恒 2012 61 027502]
[9] Kandpal H C, Fecher G H, Felser C 2007 J. Phys. D: Appl. Phys. 40 1507
[10] Luo H Z, Xin Y P, Liu B H, Meng F B, Liu H Y, Liu E K, Wu G H 2016 J. Alloys Compd. 665 180
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[12] Kobayashi Y, Asai K, Okada T, Ambe F 1994 Hyperfine Interact. 84 131
[13] Vanderbilt D 1990 Phys. Rev. B 41 7892
[14] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[15] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Endo K, Kanomata T, Nishihara H, Ziebeck K R A 2012 J. Alloys Compd. 510 1
[17] Gelatt C D, Williams A R, Moruzzi V L 1983 Phys. Rev. B 27 2005
[18] Wei Z Y, Liu E K, Chen J H, Li Y, Liu G D, Luo H Z, Xi X K, Zhang W, Wang W H, Wu G H 2015 Appl. Phys. Lett. 107 022406
[19] Zhang H, Xiao M Z, Zhang Y G, Lu G X, Zhu S L 2011 Acta Phys. Sin. 60 026103 (in Chinese) [张辉, 肖明珠, 张国英, 路广霞, 朱圣龙 2011 60 026103]
[20] Feng Y, Rhee J Y, Wiener T A, Lynch D W, Hubbard B E, Sievers A J, Schlagel D L, Lograsso T A, Miller L L 2001 Phys. Rev. B 63 165109
[21] Kreiner G, Kalache A, Hausdorf S, Alijani V, Qian J F, Shan G C, Burkhardt U, Ouardi S, Felser C 2014 Anorg. Allg. Chem. 640 738
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[1] de Groot R A, Mueller F M, van Engen P G, Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[2] Liu X H, Lin J B, Liu Y H, Jin Y J 2011 Acta Phys. Sin. 60 107104 (in Chinese) [刘新浩, 林景波, 刘艳辉, 金迎九 2011 60 107104]
[3] Sakuraba Y, Izumi K, Iwase T, Bosu S, Saito K, Takanashi K, Miura Y, Futatsukawa K, Abe K, Shirai M 2010 Phys. Rev. B 82 094444
[4] Ullakko K, Huang J K, Kantner C, O'handley R C, Kokorin V V 1996 Appl. Phys. Lett. 69 1966
[5] Kainuma R, Imano Y, Ito W, Sutou Y, Morito H, Okamoto S, Kitakami O, Oikawa K, Fujita A, Kanomata T, Ishida K 2006 Nature 439 957
[6] Chadov S, Qi X, Kbler J, Fecher G H, Felser C, Zhang S C 2010 Nat. Mater. 9 541
[7] Ouardi S, Fecher G H, Felser C, Kbler J 2013 Phys. Rev. Lett. 110 100401
[8] Zhu W, Liu E K, Zhang C Z, Qin Y B, Luo H Z, Wang W H, Du Z W, Li J Q, Wu G H 2012 Acta Phys. Sin. 61 027502 (in Chinese) [朱伟, 刘恩克, 张常在, 秦元斌, 罗鸿志, 王文洪, 杜志伟, 李建奇, 吴光恒 2012 61 027502]
[9] Kandpal H C, Fecher G H, Felser C 2007 J. Phys. D: Appl. Phys. 40 1507
[10] Luo H Z, Xin Y P, Liu B H, Meng F B, Liu H Y, Liu E K, Wu G H 2016 J. Alloys Compd. 665 180
[11] Kobayashi Y, Katada M, Sano H, Okada T, Asai K, Iwamoto M, Ambe F 1990 Hyperfine Interact. 54 585
[12] Kobayashi Y, Asai K, Okada T, Ambe F 1994 Hyperfine Interact. 84 131
[13] Vanderbilt D 1990 Phys. Rev. B 41 7892
[14] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[15] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Endo K, Kanomata T, Nishihara H, Ziebeck K R A 2012 J. Alloys Compd. 510 1
[17] Gelatt C D, Williams A R, Moruzzi V L 1983 Phys. Rev. B 27 2005
[18] Wei Z Y, Liu E K, Chen J H, Li Y, Liu G D, Luo H Z, Xi X K, Zhang W, Wang W H, Wu G H 2015 Appl. Phys. Lett. 107 022406
[19] Zhang H, Xiao M Z, Zhang Y G, Lu G X, Zhu S L 2011 Acta Phys. Sin. 60 026103 (in Chinese) [张辉, 肖明珠, 张国英, 路广霞, 朱圣龙 2011 60 026103]
[20] Feng Y, Rhee J Y, Wiener T A, Lynch D W, Hubbard B E, Sievers A J, Schlagel D L, Lograsso T A, Miller L L 2001 Phys. Rev. B 63 165109
[21] Kreiner G, Kalache A, Hausdorf S, Alijani V, Qian J F, Shan G C, Burkhardt U, Ouardi S, Felser C 2014 Anorg. Allg. Chem. 640 738
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