Abstract
Self-consistent calculations of the electronic structure of monovalent copper azide CuN3(I) are carried out in the framework of the density functional theory in the basis set of pseudoatomic orbitals. The specific features of the band structure and the effect of Cu d states on the formation of the energy spectrum of CuN3(I) are considered. The structure of chemical bonding is analyzed using electron density maps.
Similar content being viewed by others
References
Physics and Chemistry of Inorganic Azides, Ed. by H. D. Fair and R. F. Walker, Vol. 1: Energetic Materials (Plenum, New York, 1977).
A. B. Kunz and M. Seel, Int. J. Quantum Chem. 39, 615 (1997).
A. B. Kunz and E. H. Younk, Int. J. Quantum Chem. 63, 615 (1997).
A. B. Gordienko and A. S. Poplavnoi, Phys. Status Solidi B 202, 941 (1997).
A. B. Gordienko, Yu. N. Zhuravlev, and A. S. Poplavnoĭ, Fiz. Tverd. Tela (Leningrad) 34(1), 323 (1992) [Sov. Phys. Solid State 34 (1), 173 (1992)].
A. B. Gordienko, Yu. N. Zhuravlev, and A. S. Poplavnoĭ, Izv. Vyssh. Uchebn. Zaved., Fiz. 2, 38 (1992).
A. B. Gordienko, Yu. N. Zhuravlev, and A. S. Poplavnoĭ, Fiz. Tverd. Tela (St. Petersburg) 36, 2777 (1994) [Phys. Solid State 36, 1517 (1994)].
A. B. Gordienko, A. S. Poplavnoi, and Yu. N. Zhuravlev, Phys. Status Solidi B 198, 707 (1996).
A. B. Gordienko and A. S. Poplavnoi, Izv. Vyssh. Uchebn. Zaved., Fiz. 10, 84 (2004).
P. Hohenberg and W. Kohn, Phys. Rev. 36, 864 (1964).
W. Kohn and S. J. Sham, Phys. Rev. A 140, 1133 (1965).
A. Ceperley and B. Alder, Phys. Rev. Lett, 46, 566 (1980).
J. P. Perdew and A. Zunger, Phys. Rev. B: Condens. Matter 23, 5048 (1981).
G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B: Condens. Matter 26, 4199 (1982).
C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B: Condens. Matter 58(7), 3641 (1998).
R. W. Jansen and O. F. Sankey, Phys. Rev. B: Condens. Matter 35, 6520 (1987).
A. B. Gordienko and A. S. Poplavnoĭ, Izv. Vyssh. Uchebn. Zaved., Fiz. 1, 1 (1997).
S. G. Louie, K.-M. Ho, and M. L. Cohen, Phys. Rev. B: Condens. Matter 19, 1774 (1979).
D. J. Chadi and M. L. Cohen, Phys. Rev. B: Solid State 8, 5747 (1973).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B: Solid State 13, 5188 (1976).
O. V. Kovalev, Irreducible and Induced Representations and Corepresentations of the Fedorov Groups (Nauka, Moscow, 1986) [in Russian].
L. Cagliardi, S. Evangelisti, V. Barone, and B. O. Roos, J. Chem. Phys. 320, 518 (2000).
Author information
Authors and Affiliations
Additional information
Original Russian Text © A.B. Gordienko, A.S. Poplavnoĭ, 2006, published in Fizika Tverdogo Tela, 2006, Vol. 48, No. 10, pp. 1740–1743.