Abstract
Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re2P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re2P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.
Acknowledgements
This work was supported by the Fundamental Research Funds for the Central Universities, and the National Natural Science Foundation of China (Grant No. 11204007).
References
[1] F. Kawamura, H. Yusa, and T. Taniguchi, Appl. Phys. Lett. 100, 251910 (2012).Search in Google Scholar
[2] G. T. Zhang, T. T. Bai, Y. R. Zhao, and C. Lu, Chin. Phys. B 22, 116104 (2013).10.1088/1674-1056/22/11/116104Search in Google Scholar
[3] G. Soto, Comput. Mater. Sci. 61, 1 (2012).10.1016/j.commatsci.2007.06.003Search in Google Scholar
[4] J. D. Zhang, Z. D. Yu, X. L. Cheng, and D. H. Li, Comput. Mater. Sci. 62, 12 (2012).10.1016/j.commatsci.2011.06.016Search in Google Scholar
[5] M. Zhang, H. Yan, Q. Wei, and H. Wang, EPL 100, 46001 (2012).10.1209/0295-5075/100/46001Search in Google Scholar
[6] Z. J. Wu, E. J. Zhao, H. P. Xiang, X. F. Hao, X. J. Liu, et al. Phys. Rev. B 76, 054115 (2007).Search in Google Scholar
[7] Y. Li and Z. Zeng, Chem. Phys. Lett. 474, 93 (2009).Search in Google Scholar
[8] A. Friedrich, B. Winkler, L. Bayarjargal, W. Morgenroth, E. A. Juarez-Arellano, et al., Phys. Rev. Lett. 105, 085504 (2010).Search in Google Scholar
[9] W. Chen, J. S. Tse, and J. Z. Jiang, Solid State Commun. 150, 181 (2010).Search in Google Scholar
[10] F. Rivadulla, B. Mañobre-López, C. X. Quintela, A. Piñeiro, V. Pardo, et al., Nat. Mater. 8, 947 (2009).Search in Google Scholar
[11] S. D. Gupta, P. K. Jha, and A. Pandya, Solid State Sci. 21, 66 (2013).Search in Google Scholar
[12] E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, et al., Nat. Mater. 3, 294 (2004).Search in Google Scholar
[13] J. C. Crowhurst, A. F. Goncharov, B. Sadigh, C. L. Evans, P. G. Morrall, et al., Science 311, 1275 (2006).10.1126/science.1121813Search in Google Scholar PubMed
[14] A. F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R. J. Hemley, et al., Phys. Rev. Lett. 96, 155501 (2006).Search in Google Scholar
[15] X. P. Du, V. C. Lo, and Y. X. Wang, J. Comput. Chem. 33, 18 (2012).Search in Google Scholar
[16] V. V. Bannikov, I. R. Shein, and A. L. Ivanovskii, Phys. Status Solidi B 248, 1369 (2011).10.1002/pssb.201046564Search in Google Scholar
[17] E. Zhao and Z. Wu, Comput. Mater. Sci. 44, 531 (2008).Search in Google Scholar
[18] Y. Wang, T. Yao, J. Yao, J. Zhang, and H. Gou, Phys. Chem. Chem. Phys. 15, 183 (2013).Search in Google Scholar
[19] R. Hühl, U. Flörke, and W. Jeitschko, J. Solid State Chem. 53, 55 (1984).Search in Google Scholar
[20] S. Rundqvist, Acta Chem. Scand. 14, 1961 (1960).Search in Google Scholar
[21] S. B. Schneider, D. Baumann, A. Salamat, Z. Konôpková, H. P. Liermann, et al., Chem. Mater. 24, 3240 (2012).Search in Google Scholar
[22] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).Search in Google Scholar
[23] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).10.1103/PhysRevB.54.11169Search in Google Scholar PubMed
[24] G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).10.1103/PhysRevB.59.1758Search in Google Scholar
[25] R. Hill, Proc. Phys. Soc. London 65, 349 (1952).10.1088/0370-1298/65/5/307Search in Google Scholar
[26] A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008).10.1103/PhysRevB.78.134106Search in Google Scholar
[27] F. Birch, Phys. Rev. 71, 809 (1947).Search in Google Scholar
[28] E. A. Juarez-Arellano, B. Winkler, A. Friedrich, L. Bayarjargal, V. Milman, et al., J. Alloys Compd. 481, 577 (2009).Search in Google Scholar
[29] M. A. Blanco, E. Francisco, and V. Luana, Comput. Phys. Commun. 158, 57 (2004).Search in Google Scholar
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