Electronic structure of magnesium nitride-fluorides from first-principles calculations

C.M. Fang, K.V. Ramanujachary, H.T.J.M. Hintzen, G. With, de

Research output: Contribution to journalArticleAcademicpeer-review

26 Citations (Scopus)


Electronic structure and stability have been detd. from first-principles calcns. for the magnesium nitride-fluorides Mg2NF and Mg3NF3, as well as for the binaries MgF2 and Mg3N2. These calcns. show that the compds. are ionic to a first approxn. In the nitride-fluorides the valence bands are mainly detd. by the N 2p states while the F 2p states are well sepd. from the N 2p bands and lie 3.5-5.1 eV below the Fermi level. The bottom of the conduction bands is detd. by the empty 3s states of the anions. The energy gap decreases steadily with increasing nitrogen content.
Original languageEnglish
Pages (from-to)72-76
Number of pages5
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - 2003


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