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Electronic Structure of Metal Azides
Author(s) -
Gordienko A. B.,
Zhuravlev Yu. N.,
Poplavnoi A. S.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221980216
Subject(s) - pseudopotential , chemistry , valence (chemistry) , alkali metal , quasi fermi level , thallium , ion , band gap , density functional theory , density of states , electronic band structure , semimetal , metal , electronic structure , conduction band , condensed matter physics , atomic physics , inorganic chemistry , computational chemistry , physics , quantum mechanics , organic chemistry , electron
Abstract Calculations of energy band structure, density of states, electronic density, and chemical bond parameters for a series of MeN 3 , where Me Na, K, Rb, Cs, Ag, Tl have been given. The density functional theory and pseudopotential technique in mixed basis have been used. The valence band has been shown to be essentially formed from azideion states for alkali metal azides. The conduction band contains two subbands separated by a band gap. The first band is responsible for the anion states, while the second one is responsible for the cation ones. Silver d‐states and thallium s‐states have been seen to change greatly the structure of both the valence and conduction bands for AgN 3 and TlN 3 , viz. the upper valence bands are of a mixed anion‐cation nature, the conduction band bottom consists of cation states, but the anion contributions increase when the energy grows.