Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi_3 (M = Zn, Cd)

• Authors: M. Duan , J. Tan , G. Ji , X. Chen , J. Zhu
• Languages of publication: EN

Abstracts

EN

The elastic and thermodynamic properties of the anti-perovskite superconductor ZnCNi_3 and CdCNi_3 are investigated by first-principles calculations. With the local density approximation as well as the generalized gradient approximation for exchange and correlation, the ground state properties and equation of state are obtained, which agree well with other theoretical calculations and experiments. Furthermore, by the elastic stability criteria, we predict that ZnCNi_3 and CdCNi_3 are not stable above 98.1 GPa and 196.5 GPa, respectively. The dependences of the heat capacity, thermal expansion coefficient, the Grüneisen parameter and bulk modulus (B_{T} and B_{S}) on pressure and temperature for ZnCNi_3 and CdCNi_3 are also obtained successfully.

Keywords

EN

71.15.Mb; 62.20.D-; 91.60.Gf

Discipline

• 62.20.D-: Elasticity(for materials treatment effects on elastic properties, see 81.40.Jj)
• 91.60.Gf: High-pressure behavior
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Journal: Acta Physica Polonica A
• Year: 2010
• Volume: 118
• Issue: 4
• Pages: 652-658

Dates

published

2010-10

received

2010-03-06

(unknown)

2010-05-28

Contributors

author

M. Duan

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

author

J. Tan

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

author

G. Ji

• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

author

X. Chen

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
• International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

author

J. Zhu

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

References

• 1. T. He, Q. Huang, A.P. Ramirez, Y. Wang, K.A. Regan, N. Rogado, M.A. Hayward, M.K. Haas, J.S. Slusky, K. Inumara, H.W. Zandbergen, N.P. Ong, R.J. Cava, Nature 411, 54 (2001)
• 2. S. Bağcı, S. Duman, H.M. Tütüncü, G.P. Srivastava, Phys. Rev. B 78, 174504 (2008)
• 3. M.S. Park, J.S. Giim, S.H. Park, Y.W. Lee, S.I. Lee, E.J. Choi, Supercond. Sci. Technol 17, 274 (2004)
• 4. M. Sieberer, P. Mohn, J. Redinger, Phys. Rev. B 75, 024431 (2007)
• 5. P. Joseph, P.P. Singh, J. Phys., Condens. Matter 18, 5333 (2006)
• 6. M.D. Johannes, W.E. Pickett, Phys. Rev. B 70, 060507 (2004)
• 7. S.Q. Wu, Z.F. Hou, Z.Z. Zhu, Solid State Sci. 11, 251 (2009)
• 8. M. Uehara, T. Yamazaki, T. Kori, T. Kashida, Y. Kimishima, I. Hase, J. Phys. Soc. Jpn. 76, 034714 (2007)
• 9. I.R. Shein, V.V. Bannikov, A.L. Ivanovskii, Physica C 468, 1 (2008)
• 10. G. Garbarino, M. Monteverde, M. Nũnez-Regueiro, C. Acha, R. Weht, T. He, K.A. Regan, N. Rogado, M. Hayward, R.J. Cava, Physica C 408, 754 (2004)
• 11. W. Zhang, X.R. Chen, L.C. Cai, F.Q. Jing, J. Phys., Condens. Matter 20, 325228 (2008)
• 12. M.A. Blanco, E. Francisco, V. Luana, Comput. Phys. Commun. 158, 57 (2004)
• 13. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
• 14. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)
• 15. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 16. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
• 17. M. Parrinello, A. Rahman, Phys. Rev. Lett. 45, 1196 (1980)
• 18. V. Milman, B. Winkler, J.A. White, C.J. Packard, M.C. Payne, E.V. Akhmatskaya, R.H. Nobes, Int. J. Quant. Chem. 77, 895 (2000)
• 19. L. Fast, J.M. Wills, B. Johansson, O. Eriksson, Phys. Rev. B 51, 17431 (1995)
• 20. E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and Their Measurements, McGraw-Hill, New York 1973
• 21. O.L. Anderson, J. Phys. Chem. Solids 24, 909 (1963)
• 22. E. Francisco, J.M. Recio, M.A. Blanco, A. Martín-Pendás, A. Costales, J. Phys. Chem. 102, 1595 (1998)
• 23. J.B. Goodenough, M. Longo, in: Magnetic and Other Properties of Oxides and Related Compounds, Eds. K.-H. Hellwege, A.M. Hellwege, Landolt-Börnstein-Group III Condensed Matter, New Series, Vol. 4, Part A Springer-Verlag, Berlin 1970, p. 266
• 24. I.R. Shein, A.L. Ivanovskii, Phys. Rev. B 77, 104101 (2008)
• 25. N. Kaur, R. Mohan, N.K. Gaur, R.K. Singh, J. Alloys Comp. 491, 284 (2010)
• 26. I.N. Frantsevich, F.F. Voronov, S.A. Bokuta, in: Elastic Constants and Elastic Moduli of Metals and Insulators Handbook, Ed. I.N. Frantsevich, Naukova Dumka, Kiev 1983, p. 60
• 27. D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992)
• 28. K. Chen, L.R. Zhao, J. Rodgers, J.S. Tse, J. Phys. D, Appl. Phys. 36, 2725 (2003)
• 29. G.V. Sin'ko, N.A. Smirnov, J. Phys., Condens. Matter 14, 6989 (2002)

Identifiers

DOI

10.12693/APhysPolA.118.652