| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
First Principles Study on the Magnetism of Rectangular Nanosilicenes |
| Rui-Kuan Xie1, Ai-Jiang Lu1, Huai-Zhong Xing1**, Yi-Jie Zeng1, Yan Huang2**, Xiao-Shuang Chen2 |
1Department of Applied Physics and State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620
2National Lab of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083
|
|
| Cite this article: |
|
Rui-Kuan Xie, Ai-Jiang Lu, Huai-Zhong Xing et al 2018 Chin. Phys. Lett. 35 017301 |
|
|
|
|
Abstract We present first-principle calculations on the magnetism in finite rectangular nanosilicenes (RNSs). An antiferromagnetic (AFM) state at two zigzag edges is found when the RNSs approach a critical size. This AFM state originates from the localized $p_{z}$ orbits of Si atoms at the edges, similar to those in the infinitely long zigzag-edged silicon nanoribbons. The smallest RNS that can maintain the AFM phase as the ground state is identified. It is also found that aluminum dopants can regulate the distribution of the spin density and the energy difference between AFM and FM states.
|
|
|
Received: 18 August 2017
Published: 17 December 2017
|
|
| PACS: |
73.22.-f
|
(Electronic structure of nanoscale materials and related systems)
|
| |
75.25.-j
|
(Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.))
|
|
|
| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 61376102 and 11174048, and the Computational Support from Shanghai Supercomputer Center. |
|
|
|
| [1] | Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666 | | [2] | Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197 | | [3] | Castro Neto A H, Guinea F, Peres N M R, Novoselov K S and Geim A K 2009 Rev. Mod. Phys. 81 109 | | [4] | Geim A K and Novoselov K S 2007 Nat. Mater. 6 183 | | [5] | Kara A, Enriquez H, Seitsonen A P, Lew Yan Voon L C, Vizzini S, Aufray B and Oughaddou H 2012 Surf. Sci. Rep. 67 1 | | [6] | Butler S Z, Hollen S M, Cao L, Cui Y, Gupta J A, Gutiérrez H R, Heinz T F, Hong S S, Huang J, Ismach A F, Johnston-Halperin E, Kuno M, Plashnitsa V V, Robinson R D, Ruoff R S, Salahuddin S, Shan J, Shi L, Spencer M G, Terrones M, Windl W and Goldberger J E 2013 ACS Nano 7 2898 | | [7] | Xu M S, Liang T, Shi M M and Chen H Z 2013 Chem. Rev. 113 3766 | | [8] | Tao L, Cinquanta E, Chiappe D, Grazianetti C, Fanciulli M, Dubey M, Molle A and Akinwande D 2015 Nat. Nanotechnol. 10 227 | | [9] | Léandri C, Oughaddou H, Aufray B, Gay J M, Le Lay G, Ranguis A and Garreau Y 2007 Surf. Sci. 601 262 | | [10] | Kara A, Léandri C, Dávila M E, De Padova P, Ealet B, Oughaddou H, Aufray B and Le Lay G 2009 J. Supercond. Novel Magn. 22 259 | | [11] | Meng L, Wang Y L, Zhang L Z, Du S X, Wu R T, Li L F, Zhang Y, Li G, Zhou H T, Hofer W A and Gao H J 2013 Nano Lett. 13 685 | | [12] | Aizawa T, Suehara S and Otani S 2014 J. Phys. Chem. C 118 23049 | | [13] | Lebègue S and Eriksson O 2009 Phys. Rev. B 79 115409 | | [14] | Cahangirov S, Topsakal M, Aktürk E, Şahin H and Ciraci S 2009 Phys. Rev. Lett. 102 236804 | | [15] | Giovannetti G, Khomyakov P A, Brocks G, Kelly P J and van den Brink J 2007 Phys. Rev. B 76 073103 | | [16] | Chen L, Liu C C, Feng B, He X, Cheng P, Ding Z, Meng S, Yao Y and Wu K 2012 Phys. Rev. Lett. 109 056804 | | [17] | DyrdałA and Barnaś J 2012 Phys. Status Solidi RRL 6 340 | | [18] | Li X L, Wang X R, Zhang L, Lee S and Dai H J 2008 Science 319 1229 | | [19] | Han M Y, Özyilmaz B, Zhang Y and Kim P 2007 Phys. Rev. Lett. 98 206805 | | [20] | Jiao L Y, Zhang L, Wang X R, Diankov G and Dai H J 2009 Nature 458 877 | | [21] | Ruffieux P, Wang S, Yang B, Sánchez-Sánchez C, Liu J, Dienel T, Talirz L, Shinde P, Pignedoli C A, Passerone D, Dumslaff T, Feng X, Müllen K and Fasel R 2016 Nature 531 489 | | [22] | Magda G Z, Jin X, Hagymási I, Vancsó P, Osváth Z, Nemes-Incze P, Hwang C, Biró L P and Tapasztó L 2014 Nature 514 608 | | [23] | Rachid Tchalala M, Enriquez H, Mayne A J, Kara A, Roth S, Silly M G, Bendounan A, Sirotti F, Greber T, Aufray B, Dujardin G, Ait Ali M and Oughaddou H 2013 Appl. Phys. Lett. 102 083107 | | [24] | De Padova P, Kubo O, Olivieri B, Quaresima C, Nakayama T, Aono M and Le Lay G 2012 Nano Lett. 12 5500 | | [25] | De Padova P, Quaresima C, Ottaviani C, Sheverdyaeva P M, Moras P, Carbone C, Topwal D, Olivieri B, Kara A, Oughaddou H, Aufray B and Le Lay G 2010 Appl. Phys. Lett. 96 261905 | | [26] | Ding Y and Ni J 2009 Appl. Phys. Lett. 95 083115 | | [27] | Zberecki K, Swirkowicz R and Barnaś J 2014 Phys. Rev. B 89 165419 | | [28] | Fang D Q, Zhang S L and Xu H 2013 RSC Adv. 3 24075 | | [29] | Zheng F B, Zhang C W, Yan S S and Li F 2013 J. Mater. Chem. C 1 2735 | | [30] | Zhang J M, Song W T, Xu K W and Ji V 2014 Comput. Mater. Sci. 95 429 | | [31] | Chen A B, Wang X F, Vasilopoulos P, Zhai M X and Liu Y S 2014 Phys. Chem. Chem. Phys. 16 5113 | | [32] | Houssa M, Pourtois G, Afanas'ev V V and Stesmans A 2010 Appl. Phys. Lett. 97 112106 | | [33] | Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 | | [34] | Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
