Theoretical calculation of band structure of LiBC superconductor

Authors

1 ahvaz

2 Ahvaz

Abstract

r, the band structure of LiBC are calculated and studied. The calculations were performed using a Full Potential Linearized Augmented Plane wave (FP-LAPW) method in the framework of density functional theory (DFT). Due to band structure, it is clear that there is a1.5 eV gap in k direction which is the reason of the insulating behavior of the compound. Studying the partial density of states of LiBC also asserts that the atoms, to some extent, have identical role in the properties of the compound. The electronic density of states indicates that since the bonds in LiBC are covalent, there is no conduction electron. The calculation of band structure including spin shows that spin does not affect the electronic properties but may affect its magnetic properties because spin is a magnetic property. The results are in a good agreement with experiments results.

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References

[1] H. Rosner, A. Kitaigorodsky, and W.E. Pickett; Phys. Rev. Lett. 88 (2002) 127001.
[2] M. Worle, R. Nesper, G. Mair, M. Schwarz, and H.G. Von Schnering; Z. Allf. Chem. 621 (1995) 115.
[3] A. Bharahi, S. Jemim, A. Balaselvi, M. Premila, T.N. Sairam, G. L. N. Raddy, C. S. Sunder, and Y. Hariharan; Solid state communications 124, No. 10 (2002) 423-428.
[4] J. Hlinka, I. Gregora, J. Pokorn Y.A.V. Pronin, and A. Loidl; Phys. Rev. B 67 (2003) 020504. [5] D. Souptel, Z. Hossain, G. Benr, W. Loser, and C. Geibel; Solid State Commun. 125 (2003) 17.
[6] A.V. Pronon, K. Pucher, P. Lunkenheimer, A. Krimmel, and A. Loidl; Phys. Rev. B 67 (2003)
[7] K.W. Lee and W.E. Pickett; Physical Review B 68 (2003) 085308.
[8] A. Lezicki, C.S. Roo, H. Cynn, W.J. Evans, W.E. Pickett, J.N. Olamit, Kai Liu, and Y. Ohishi; “Search for superconductivity in LiBC at high pressure”; Phys. Rev. B 75 (2007) 054507.
[9] P. Blaha, K. Schwarz, G. K.H. Madsen, D. Kvasnicka, and J. Luitz; “WIEN2k”; Vienna University of Technology, Vienna, Austria (2001).
[10] H. Salehi, Indian Journal of Physics 80, No. 12 (2006) 1161-1246
Iranian Journal of Applied Physics
Volume 3, Issue 2 - Serial Number 2
December 2013
Pages 45-56

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History

  • Receive Date: 14 January 2015
  • Revise Date: 08 December 2019
  • Accept Date: 14 January 2015

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