PL EN


Preferences help
enabled [disable] Abstract
Number of results
2014 | 126 | 3 | 740-747
Article title

A New Potential Superhard Phase of OsN_2

Content
Title variants
Languages of publication
EN
Abstracts
EN
A new phase of C2/m OsN_2 is proposed in this paper. The crystal structure, elasticity and electronic properties of C2/m OsN_2 were studied by first-principles calculations. The elastic constants, the elastic moduli (B, G, and E) and Poisson's ratio v of OsN_2 have been investigated. From the first-principles calculations, we find that C2/m OsN_2 is metallic and mechanically stable. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained from the first-principles calculations, is applied to the study of the thermal and vibrational effects. The dependence of structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range from 0 to 80 GPa and temperature range from 0 to 800 K as well as compared with available data.
Keywords
EN
Publisher

Year
Volume
126
Issue
3
Pages
740-747
Physical description
Dates
published
2014-08
received
2013-11-05
Contributors
author
  • School of Microelectronics, Xidian University, Xi'an 710071, PR China
author
  • School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, PR China
author
  • College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China
author
  • Department of Physics and information technology, Baoji University of Arts and Science, Baoji 721016, PR China
author
  • School of Materials Science and Engineering, Harbin Institute of Technology, Shenzhen Graduate School Shenzhen 518055, PR China
author
  • School of Microelectronics, Xidian University, Xi'an 710071, PR China
References
  • [1] H. Yan, M. Zhang, Q. Wei, P. Guo, J. Alloys Comp. 581, 508 (2013), doi: 10.1016/j.jallcom.2013.07.157
  • [2] S.T. Oyama, J. Solid State Chem. 96, 442 (1992), doi: 10.1016/S0022-4596(05)80279-8
  • [3] M. Zhang, H. Yan, Q. Wei, H. Wang, EPL 100, 46001 (2012), doi: 10.1209/0295-5075/100/46001
  • [4] N.B. Yurdasan, S.E. Gulebaglan, G.B. Akyuz, Acta Phys. Pol. A 123, 317 (2013), doi: 10.12693/APhysPolA.123.317
  • [5] A.L. Ivanovskii, Russ. Chem. Rev. 78, 303 (2009), doi: 10.1070/RC2009v078n04ABEH004036
  • [6] A.F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R.J. Hemley, H. Mao, Phys. Rev. Lett. 96, 155501 (2006), doi: 10.1103/PhysRevLett.96.155501
  • [7] C.Z. Fan, S.Y. Zeng, L.X. Li, Z.J. Zhan, R.P. Liu, W.K. Wang, P. Zhang, Y.G. Yao, Phys. Rev. B 74, 125118 (2006), doi: 10.1103/PhysRevB.74.125118
  • [8] Y.X. Wang, M. Arai, T. Sasaki, Appl. Phys. Lett. 90, 061922 (2007), doi: 10.1063/1.2472540
  • [9] W. Chen, J.S. Tse, J.Z. Jiang, Solid State Commun. 150, 181 (2010), doi: 10.1016/j.ssc.2009.10.029
  • [10] D. Vanderbilt, Phys. Rev. B 41, 7892 (1990), doi: 10.1103/PhysRevB.41.7892
  • [11] F. Peng, D. Chen, X.D. Yang, Solid State Commun. 149, 2135 (2009), doi: 10.1016/j.ssc.2009.09.028
  • [12] C.M. Liu, N.N. Ge, Zh.J. Fu, Y. Cheng, J. Zhu, Chin. Phys. B 20, 045101 (2011), doi: 10.1088/1674-1056/20/4/045101
  • [13] R. Yu, Q. Zhan, L.C.D. Jonghe, Angew. Chem. Int. Ed. 46, 1136 (2007), doi: 10.1002/anie.200604151
  • [14] J.A. Montoya, A.D. Hernandez, C. Sanloup, E. Gregoryanz, S. Scandolo, Appl. Phys. Lett. 90, 011909 (2007), doi: 10.1063/1.2430631
  • [15] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys. Condens. Matter 14, 2717 (2002), doi: 10.1088/0953-8984/14/11/301
  • [16] D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45, 566 (1980), doi: 10.1103/PhysRevLett.45.566
  • [17] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
  • [18] B.G. Pfrommer, M. Côté, S.G. Louie, M.L. Cohen, J. Comput. Phys. 131, 233 (1997), doi: 10.1006/jcph.1996.5612
  • [19] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976), doi: 10.1103/PhysRevB.13.5188
  • [20] M.A. Blanco, E. Francisco, V. Luaña, Comput. Phys. Commun. 158, 57 (2004), doi: 10.1016/j.comphy.2003.12.001
  • [21] F. Peng, H.Z. Fu, X.L. Cheng, Physica B 400, 83 (2007), doi: 10.1016/j.physb.2007.06.020
  • [22] F. Peng, H.Z. Fu, X.D. Yang, Solid State Commun. 145, 91 (2008), doi: 10.1016/j.ssc.2007.10.030
  • [23] F. Peng, H.Z. Fu, X.D. Yang, Physica B 403, 2851 (2008), doi: 10.1016/j.physb.2008.02.022
  • [24] M.A. Blanco, Ph.D. Thesis, Universidad de Oviedo, 1997
  • [25] M.A. Blanco, A. Martín Pendás, E. Francisco, J.M. Recio, R. Franco, J. Mol. Struct. Theochem. 368, 245 (1996), doi: 10.1016/S0166-1280(96)90571-0
  • [26] E. Francisco, J.M. Recio, M.A. Blanco, A. Martín Pendás, J. Phys. Chem. 102, 1595 (1998), doi: 10.1021/jp972516j
  • [27] E. Francisco, G. Sanjurjo, M.A. Blanco, Phys. Rev. B 63, 094107 (2001), doi: 10.1103/PhysRevB.63.094107
  • [28] M. Flórez, J.M. Recio, E. Francisco, M.A. Blanco, A. Martín Pendás, Phys. Rev. B 66, 144112 (2002), doi: 10.1103/PhysRevB.66.144112
  • [29] P. Vinet, J.H. Rose, J. Ferrante, J.R. Smith, J. Phys., Condens. Matter 1, 1941 (1989), doi: 10.1088/0953-8984/1/11/002
  • [30] Y.C. Wang, T.K. Yao, J.L. Yao, J.W. Zhang, H.Y. Gou, Phys. Chem. Chem. Phys. 15, 183 (2013), doi: 10.1039/C2CP43010J
  • [31] Zh.H. Wang, X.Y. Kuang, M.M. Zhong, P. Lu, A.J. Mao, X.F. Huang, Eur. Phys. Lett. 95, 66005 (2011), doi: 10.1209/0295-5075/95/66005
  • [32] E.R. Hernandez, E. Canadell, J. Mater. Chem. 18, 2090 (2008), doi: 10.1039/b718857a
  • [33] M. Zhang, M. Wang, T. Cui, Y.M. Ma, Y.L. Niu, G.T. Zou, J. Phys. Chem. Solids 69, 2096 (2008), doi: 10.1016/j.jpcs.2008.03.008
  • [34] Zh.J. Wu, X.F. Hao, X.J. Liu, J. Meng, Phys. Rev. B 75, 054115 (2007), doi: 10.1103/PhysRevB.75.054115
  • [35] J.F. Nye, Physical Properties of Crystals, Oxford University Press, Oxford 1985
  • [36] Zh.J Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, Phys. Rev. B 76, 054115 (2007), doi: 10.1103/PhysRevB.76.054115
  • [37] R. Hill, Proc. Phys. Soc. Lond. 65, 349 (1952), doi: 10.1088/0370-1298/65/5/307
  • [38] Z.W. Chen, X.J. Guo, Z.Y. Liu, M.Z. Ma, Q. Jing, G. Li, X.Y. Zhang, L.X. Li, Q. Wang, Y.J. Tian, R.P. Liu, Phys. Rev. B 75, 054103 (2007), doi: 10.1103/PhysRevB.75.054103
  • [39] J.C. Grossman, A. Mizel, M. Côté, M.L. Cohen, S.G. Louie, Phys. Rev. B 60, 6343 (1999), doi: 10.1103/PhysRevB.60.6343
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv126n318kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.