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Structural and Electronic Properties of ScC and NbC: A First Principles Study

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Abstract:

We study the structural and electronic properties of scandium carbide ScC and niobium carbide NbC in both the sodium chloride rock salt (NaCl) and wurtzite structures by means of accurate first principles total energy calculations. The calculations were performed employing the full-potential linearized plane wave method (FP-LAPW). We used the generalized gradient approximation (GGA) of Perdew Burke and Ernzerhof for the exchange and correlation potential. Volume optimization and density of states including spin (DOS) of the systems are presented.

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Periodical:

Solid State Phenomena (Volume 194)

Pages:

276-279

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.194.276

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Online since:

November 2012

Authors:

Gladys Patricia Abdel Rahim, Jairo Arbey Rodríguez

Keywords:

DFT, NbC, Niobium Carbide, Phase Transition, Scandium Carbide, SCC

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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References

[1] Jameson Maibam, B. Indrajit, Sharma, Ramendu Bhattacharjee, R.K. Thapa, R.K. Brojen Singh , Physica B, 406, 4041-4045 (2011).

DOI: 10.1016/j.physb.2011.07.036

Google Scholar

[2] Pooja Soni, Gitanjali Pagare, Sankar P. Sanyal, Journal of physics and Chemistry of solid, 72, 810-816 (2011).

Google Scholar

[3] K. K. Korir, G.O. Amolo, N. W. Makau, D. P. Joubert, Diamond & Related Materials, 20, 157-164 (2011).

DOI: 10.1016/j.diamond.2010.11.021

Google Scholar

[4] T.Amriou, B. Bouhafs, H. Aourag, B.Khelifa, S.Bresson, C.Mathieu, Physica B, 325, 46-56 (2003).

DOI: 10.1016/s0921-4526(02)01429-1

Google Scholar

[5] P.V. Villars, L.D. Calvert, Pearson`s Handbook of Crystallographic Data for intermetallic Phases, American Society for Metals, Metal Park, OH,1985.

Google Scholar

[6] A.Zaoui, S.Kacimi, M.Zaoui, Bouhafs, Computational Materials Science 44 1071-1075 (2009).

DOI: 10.1016/j.commatsci.2008.07.029

Google Scholar

[7] A.F. Guillermet, J.Haglund, G.Grimvall, M.Smith, Phys. Rev.B 45 (1992) 11557.

Google Scholar

[8] P.Blaha, K. Schwarz, J.Luitz, WIEN2k, ISBN 3901031-0-4 (1999).

Google Scholar

[9] J. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, (1996).

Google Scholar

[10] F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 5390 (1944).

Google Scholar