Affiliation:
1. Condensed Matter Laboratory, Department of Physics, Madras Institute of Technology, Anna University, Chennai, Tamil Nadu, India
Abstract
Abstract
Structural, electronic, and superconducting properties of carbides and nitrides of vanadium (V), niobium (Nb), and tantalum (Ta) (group V transition elements) have been studied by computing their electronic band structure characteristics. The electronic band structure calculations have been carried out based on the density functional theory (DFT) within the local density approximation (LDA) by using the tight binding linear muffin tin orbital method. The NaCl-type cubic structures of MN and MC (M=V, Nb, Ta) compounds have been confirmed from the electronic total energy minimum of these compounds. The ground state properties, such as equilibrium lattice constant (a
0), bulk modulus (B), and Wigner–Seitz radius (S
0) are determined and compared with available data. The electronic density of states reveals the metallic nature of the chosen materials. The electronic specific heat coefficient, Debye temperature, and superconducting transition temperature obtained from the band structure results are found to agree well with the earlier reported literature.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Reference61 articles.
1. L. E. Toth, Transition Metal Carbides and Nitrides, Academic Press, New York 1971, p. 4.
2. A. Deb and A. K. Chatterjee, Phys. Rev. B 53, 13393 (1996).
3. E. I. Isaev, R. Ahuja, S. I. Simak, A. I. Lichtenstein, Yu. Kh. Vekilov, et al., Phy. Rev. B 72, 64515 (2005).
4. W. Weber, Phy. Rev. B 8, 5082 (1973).
5. P. Soni, G. Pagare, S. P. Sanyal, and M. Rajagopalan, J. Phys. Chem. Solids. 73, 873 (2012).
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献