| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
Disorder and Itinerant Magnetism in Full Heusler Pd$_2$TiIn |
| Guanhua Qin1,2, Wei Ren1*, David J. Singh2,3*, and Bing-Hua Lei2* |
1Physics Department, Shanghai Key Laboratory of High Temperature Superconductors, State Key Laboratory of Advanced Special Steel, MGI and ICQMS, Shanghai University, Shanghai 200444, China
2Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211, USA
3Department of Chemistry, University of Missouri, Columbia, MO 65211, USA
|
|
| Cite this article: |
|
Guanhua Qin, Wei Ren, David J. Singh et al 2021 Chin. Phys. Lett. 38 017102 |
|
|
|
|
Abstract We report electronic and magnetic properties of full Heusler Pd$_2$TiIn based on first principles calculations. This compound has been variously characterized as magnetic or non-magnetic. We use first principles calculations with accurate methods to reexamine this issue. We find that ideal ordered Heusler Pd$_2$TiIn remains non-magnetic, in accord with prior work. However, we do find that it is possible to explain the magnetism seen in experiments through disorder and in particular we find that site disorder can lead to moment formation in this compound. In addition, we find an alternative low energy cubic crystal structure, which will be of interest to explore experimentally.
|
|
|
Received: 09 October 2020
Published: 06 January 2021
|
|
|
| Fund: Supported by the National Natural Science Foundation of China (Grant Nos. 51861145315, 51672171, 12074241, and 51911530124), the Department of Energy, Basic Energy Sciences (Award DE-SC0019114) for work at the University of Missouri, the Shanghai Municipal Science and Technology Commission Program (Grant No. 19010500500), the China Scholarship Council (CSC), the Independent Research Project of State Key Laboratory of Advanced Special Steel and Shanghai Key Laboratory of Advanced Ferrometallurgy at Shanghai University, and the State Key Laboratory of Solidification Processing in NWPU (Grant No. SKLSP201703). |
|
|
|
| [1] | Heusler F 1903 Verhandlungen Deutschen Physikalischen Ges. 5 219 |
| [2] | Graf T, Felser C and Parkin S S P 2011 Prog. Solid State Chem. 39 1 |
| [3] | Kandpal H C, Fecher G H and Felser C 2007 J. Phys. D 40 1507 |
| [4] | Palmstrom C J 2016 Prog. Cryst. Growth Charact. Mater. 62 371 |
| [5] | Jourdan M, Minar J, Braun J, Kronenberg A, Chadov S, Balke B, Glskovskii A, Kolbe M, Elmers H J, Schonhense G, Ebert H, Felser C and Klaui M 2014 Nat. Commun. 5 3974 |
| [6] | Gersci Z, Rajanikanth A, Takahashi Y K, Hono K, Kikuchi M, Tezuka N and Inomata K 2006 Appl. Phys. Lett. 89 082512 |
| [7] | Neumann K U, Crangle J, Kremer R K, Zayer N K and Ziebeck K R A 1993 J. Magn. Magn. Mater. 127 47 |
| [8] | Kämmerer S, Thomas A, Hütten A and Reiss G 2004 Appl. Phys. Lett. 85 79 |
| [9] | Balke B, Fecher G H, Kandpal H C, Felser C, Kobayashi K, Ikenaga E, Kim J J and Ueda S 2006 Phys. Rev. B 74 104405 |
| [10] | Ouardi S, Fecher G H, Felser C and Kübler J 2013 Phys. Rev. Lett. 110 100401 |
| [11] | Şaşıoğlu E, Sandratskii L M and Bruno P 2004 Phys. Rev. B 70 024427 |
| [12] | Ishida S, Kashiwagi S, Fujii S and Asano S 1995 Physica B 210 140 |
| [13] | Luo H, Liu G, Meng F, Wang L, Liu E, Wu G, Zhu X and Jiang C 2011 Comput. Mater. Sci. 50 3119 |
| [14] | Gofryk K, Kaczorowski D, Plackowski T, Leithe-Jasper A and Grin Y 2005 Phys. Rev. B 72 094409 |
| [15] | Qin G, Ren W and Singh D J 2020 Phys. Rev. B 101 014427 |
| [16] | Mondal C, Barman C K, Pathak B and Alam A 2019 Phys. Rev. B 100 245151 |
| [17] | Hinterleitner B, Knapp I, Poneder M, Shi Y, Muller H, Eguchi G, Eisenmenger-Sittner C, Stoger-Pollach M, Kakefuda Y, Kawamoto N, Guo Q, Baba T, Mori T, Ullah S, Chen X Q and Bauer E 2019 Nature 576 85 |
| [18] | Tsujii N, Nishide A, Hayakawa J and Mori T 2019 Sci. Adv. 5 eaat5935 |
| [19] | Neumann K U, Crangle J, Smith J G and Ziebeck K R A 1994 J. Magn. Magn. Mater. 137 264 |
| [20] | Szymanski K, Biernacka M, Dobrzynski L, Neumann K U, Perzynska K, Satula D, Zaleski P and Ziebeck K R A 1999 J. Magn. Magn. Mater. 195 651 |
| [21] | Jezierski A 1995 Phys. Stat. Sol. (b) 190 471 |
| [22] | Neumann K U, Crangle J, Smith J G, Zayer N K and Ziebeck K R A 1995 J. Magn. Magn. Mater. 140 185 |
| [23] | Liddiard A J, Brown D, Crapper M D, Petty M, Smith J G, Telling N D, Bedwell K H, Flannery L B and Skull P A 1996 J. Phys.: Condens. Matter 8 3955 |
| [24] | Jezierski A, Pugacheva M, Morkowski J A and Szajek A 1997 Acta Phys. Pol. A 91 151 |
| [25] | Ouladdiaf B, Neumann K U, Crangle J, Zayer N K, Ziebeck K R A and Ressouche E 1994 J. Phys.: Condens. Matter 6 1563 |
| [26] | Jaswal S S 1995 J. Magn. Magn. Mater. 139 L1 |
| [27] | Jezierski A, Morkowski J A, Szajek A and Pugacheva M 1995 J. Phys.: Condens. Matter 7 4447 |
| [28] | Zhang Q, Ren Z, Wu N, Wang W, Gao Y, Zhang Q, Shi J, Zhuang L, Sun X and Fu L 2018 npj 2D Mater. Appl. 2 22 |
| [29] | Lei B H, Fu Y, Feng Z and Singh D J 2020 Phys. Rev. B 101 020404(R) |
| [30] | Singh D J and Mazin I I 1998 Phys. Rev. B 57 14352 |
| [31] | Feng Y, Rhee J Y, Wiener T A, Lynch D W, Hubbard B E, Sievers A J, Schlagel D L, Lograsso T A and Miller L L 2001 Phys. Rev. B 63 165109 |
| [32] | Bilc D I and Ghosez P 2011 Phys. Rev. B 83 205204 |
| [33] | Singh D J and Nordstrom L 2006 Planewaves Pseudopoten-tials and the LAPW Method 2nd edn (Berlin: Springer) |
| [34] | Blaha P, Schwarz K, Tran F, Laskowski R, Madsen G K H and Marks L D 2020 J. Chem. Phys. 152 074101 |
| [35] | Singh D 1991 Phys. Rev. B 43 6388 |
| [36] | Sjostedt E, Nordstrom L and Singh D J 2000 Solid State Commun. 114 15 |
| [37] | Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 |
| [38] | Madsen G K H and Singh D J 2006 Comput. Phys. Commun. 175 67 |
| [39] | Skaftouros S, Ozdogan K, Sasioglu E and Galanakis I 2013 Phys. Rev. B 87 024420 |
| [40] | Han Y, Chen Z, Kuang M, Liu Z, Wang X and Wang X 2019 Results Phys. 12 435 |
| [41] | He J, Amsler M, Xia Y, Naghavi S S, Hegde V I, Hao S, Goedecker S, Ozolins V and Wolverton C 2016 Phys. Rev. Lett. 117 046602 |
| [42] | Gurth M, Rogl G, Romaka V V, Grytsiv A, Bauer E and Rogl P 2016 Acta Mater. 104 210 |
| [43] | Zhu H, Mao J, Li Y, Sun J, Wang Y, Zhu Q, Song Q, Zhou J, Fu Y, He R, Tong T, Liu Z, Ren W, Wang Z, Luo J, Sotnikov A, Bao J, Nielsch K, Chen G, Singh D J and Ren Z 2019 Nat. Commun. 10 270 |
| [44] | Rausch E, Balke B, Deschauer T, Ouradi S and Felser C 2015 APL Mater. 3 041516 |
| [45] | Feng Z, Fu Y, Zhang Y and Singh D J 2020 Phys. Rev. B 101 064301 |
| [46] | Gornicka K, Kuderowicz G, Carnicom E M, Kutorasinski K, Wiendlocha B, Cava R J and Klimczuk T 2020 Phys. Rev. B 102 024507 |
| [47] | Pauling L 1947 J. Am. Chem. Soc. 69 542 |
| [48] | Schwarz K and Mohn P 1984 J. Phys. F 14 L129 |
| [49] | Lechermann F, Welsch F, Elsasser C, Ederer C, Fahnle M, Sanchez J M and Meyer B 2002 Phys. Rev. B 65 132104 |
| [50] | Fu Y and Singh D J 2019 Phys. Rev. B 100 045126 |
| [51] | Moriya T 1985 Spin Fluctuations in Itinerant Electron Magnetism (Berlin: Springer) |
| [52] | Larson P, Mazin I I and Singh D J 2004 Phys. Rev. B 69 064429 |
| [53] | Putatunda A, Qin G, Ren W and Singh D J 2020 Phys. Rev. B 102 014442 |
| [54] | Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505 |
| [55] | Cococcioni M and de Gironcoli S 2005 Phys. Rev. B 71 035105 |
| [56] | Tran F, Koller D and Blaha P 2012 Phys. Rev. B 86 134406 |
| [57] | Brown D, Crapper M D, Bedwell K H, Petty M, Smith J G and Telling N D 1997 J. Phys.: Condens. Matter 9 2955 |
| [58] | Janak J F 1977 Phys. Rev. B 16 255 |
| [59] | Krasko G L 1987 Phys. Rev. B 36 8565 |
| [60] | Andersen O K, Madsen J, Poulsen U K, Jepsen O and Kollar J 1977 Physica B+C 86 249 |
| [61] | Mazin I I and Singh D J 1997 Phys. Rev. B 56 2556 |
| [62] | McGuire M A, Christianson A D, Sefat A S, Sales B C, Lumsden M D, Jin R, Payzant E A, Mandrus D, Luan Y, Keppens V, Varadarajan V, Brill J W, Hermann R P, Sougrati M T, Grandjean F and Long G J 2008 Phys. Rev. B 78 094517 |
| [63] | Putatunda A and Singh D J 2019 Mater. Today Phys. 8 49 |
| [64] | Jezierski A 2000 J. Phys.: Condens. Matter 12 8127 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
