Abstract
Structural, magnetic, and spin transport properties of δ-MoN with one Cr atom substituted at different Mo sites (2a and 6c in the International Tables) have been studied by spin-polarized first-principles calculations and nonequilibrium Green’s function method. The Cr dopants located at 2a and 6c sites [corresponding to the configurations of Cr-MoN(2a) and Cr-MoN(6c)] lead to significant spin splitting of the density of states and contribute 2.86 and 2.70 μB magnetic moments, respectively. Detailed analysis reveals that interactions between the Cr dopant and its neighboring Mo atoms play crucial roles in the magnetic properties of Cr-MoN(2a) and Cr-MoN(6c). The Cr substitution induces evident antiferromagnetic polarization to its Mo neighbors, and each Mo atom possesses − 0.02 to − 0.51 μB magnetic moment antiparallel to the magnetic moment of the Cr dopant. Unlike the pure δ-MoN, the spin-up and the spin-down currents of the Cr-doped systems exhibit obvious spin polarization, and the spin-polarized effect is more enhanced when the Cr dopant is located at the 6c site. Under the examined bias range of 0–1.0 V, Cr-MoN(2a) displays no more than 6.5% spin polarization, whereas in Cr-MoN(6c) case, up to 22.8% of the spin polarization is attained.
Similar content being viewed by others
References
Tagliazucca V, Leoni M, Weidenthaler C (2014) Phys Chem Chem Phys 16:6182
Jaggers CH, Michaels JN, Stacy AM (1990) Chem Mater 2:150
Soignard E, McMillan PF, Chaplin TD, Farag SM, Bull CL, Somayazulu MS, Leinenweber K (2003) Phys Rev B 68:132101
Lévy F, Hones P, Schmid PE, Sanjinés R, Diserens M, Wiemer C (1999) Sur Coat Technol 120-121:284
Papaconstantopoulos DA (1985) Phys Rev B 31(2):752
Ihara H, Hirabayashi M, Senzaki K (1985) Phys Rev B 32(3):1816
Inumaru K, Nishikawa T, Nakamura K, Yamanaka S (2008) Chem Mater 20:4756
Gajbhiye NS, Ningthoujam RS (2004) Phys Stat Sol (c) 1(12):3449
Jehn H, Ettmayer P (1978) J Less-Common Met 58:85
Inumaru K, Baba K, Yamanaka S (2006) Appl Surf Sci 253:2863
Inumaru K, Baba K, Yamanaka S (2005) Chem Mater 17:5935
Maoujoud M, Binst L, Delcambe P, Offergeld-Jardinier M, Bouillon F (1992) Surf Coat Technol 52:179
Bezinge A, Yvon K, Muller J, Lengaeur W, Ettmayer P (1987) Solid State Commun 63:141
Bull CL, McMillan PF, Soignard E, Leinenweber K (2004) J Solid State Chem 177:1488
Zhang Y, Haberkorn N, Ronning F (2011) J Am Chem Soc 133:20735
Wang S, Antonio D, Yu X, Zhang JZ, Cornelius AL, He DW, Zhao YS (2015) Sci Rep 5:13733
Sahu BR, Kleinman L (2004) Phys Rev B 70:073103
Zhao E, Wang J, Wu Z (2010) Phys Status Solidi B 247:1207
Yu J, Zhang G, Shang Y, Zhang H, Yang L, Zeng T, Liu B, Li Z (2011) Theor Chem Acc 128:285
Madsen GKH, Blaha P, Schwarz K, Sjöstedt E, Nordström L (2001) Phys Rev B 64:195134
Perdew JP, Burkeand K, Ernzerhof M (1996) Phys Rev Lett 77:3865
Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Phys Rev B 57:1505
Li Y, Fan W, Sun H, Cheng X, Li P, Zhao X, Jiang M (2010) J Solid State Chem 183:2662
Yang K, Dai Y, Huang B (2009) Chem Phys Chem 10:2327
Xu Y, Hao X, Meng J, Zhou D, Gao F (2009) J Phys Condens Matter 21:236006
Wang Y, Puggioni D, Rondinelli JM (2019) Phys Rev B 100:115149
Blöchl PE, Jepsen O, Andersen OK (1994) Phys Rev B 49:16223
Ng MF, Shen L, Zhou L, Yang SW, Tan VBC (2008) Nano Lett 8:3662
Taylo J, Guo H, Wang J (2001) Phys Rev B 63:245407
Brandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K (2002) Phys Rev B 65:165401
Soler JM, Artacho E, Gale JD, Garcia A, Junquera J, Ordejon P, Sanchez-Portal D (2002) J Phys Condens Matter 14:2745
ATK, atomistix a/s (2008) www.atomistix.com
Cendlewska B, Morawski A, Misiuk A (1987) J Phys F Met Phys 17:L71
Cantele G, Degoli E, Luppi E, Magri R, Ninno D, Iadonisi G, Ossicini S (2005) Phys Rev B 72:113303
Yang K, Dai Y, Huang B, Whangbo MH (2009) Chem Phys Lett 481:99
Büttiker M, Imry Y, Landauer R, Pinhas S (1985) Phys Rev B 31:6207
Acknowledgements
The authors acknowledge the supports from the Fundamental Research Funds for the Universities of Heilongjiang province of China (2017-KYYWF-0718), the Foundation for Distinguished Young Scholars of Suihua University (SJ2017003), the Science and Technology Program of Suihua city of China (SHKJ2017-076), the PhD Research Startup Foundation of Suihua University, and the Foundation for Innovative Research Team of Suihua University (SIT04B007).
Author information
Authors and Affiliations
Corresponding authors
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Yu, J., Wang, K., Qiao, X. et al. Effects of Cr doping in δ-MoN: structural, magnetic and spin transport properties. Theor Chem Acc 139, 123 (2020). https://doi.org/10.1007/s00214-020-02608-w
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00214-020-02608-w