Abstract
The self-consistent energy band structure of silver azide (AgN3) is calculated within the density-functional approximation with a mixed basis and a norm-conserving pseudopotential. The energy band diagram is displayed and the origin of the bands is analyzed by a comparison with the molecular states of N −3 . The role of the d states of silver, which are partially responsible for the formation of a wide anionic-cationic top valence band, is pointed out. The obtained results agree with experimental data and exhibit similarities with the band structures of silver halides.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 38–40, February, 1992.
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Gordienko, A.B., Zhuravlev, Y.N. & Poplavnoi, A.S. Energy band structure of silver azide (AgN3). Soviet Physics Journal 35, 130–132 (1992). https://doi.org/10.1007/BF00936864
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DOI: https://doi.org/10.1007/BF00936864