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

C. M. Fang, Kandalam Ramanujachary, H. T. Hintzen, G. De With

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Electronic structure and stability have been determined from first-principles calculations for the magnesium nitride-fluorides Mg2NF and Mg3NF3, as well as for the binaries MgF2 and Mg3N2. These calculations show that the compounds are ionic to a first approximation. In the nitride-fluorides the valence bands are mainly determined by the N 2p states while the F 2p states are well separated from the N 2p bands and lie 3.5-5.1 eV below the Fermi level. The bottom of the conduction bands is determined by the empty 3s states of the anions. The energy gap decreases steadily with increasing nitrogen content.

Original languageEnglish (US)
Pages (from-to)72-76
Number of pages5
JournalJournal of Alloys and Compounds
Volume351
Issue number1-2
DOIs
StatePublished - Mar 10 2003

Fingerprint

Fluorides
Nitrides
Electronic structure
Magnesium
Valence bands
Fermi level
Conduction bands
Anions
Energy gap
Nitrogen
Negative ions
magnesium nitride

All Science Journal Classification (ASJC) codes

  • Metals and Alloys

Cite this

@article{a7ac7721f53e4b73ae297ecdd3080d11,
title = "Electronic structure of magnesium nitride-fluorides from first-principles calculations",
abstract = "Electronic structure and stability have been determined from first-principles calculations for the magnesium nitride-fluorides Mg2NF and Mg3NF3, as well as for the binaries MgF2 and Mg3N2. These calculations show that the compounds are ionic to a first approximation. In the nitride-fluorides the valence bands are mainly determined by the N 2p states while the F 2p states are well separated from the N 2p bands and lie 3.5-5.1 eV below the Fermi level. The bottom of the conduction bands is determined by the empty 3s states of the anions. The energy gap decreases steadily with increasing nitrogen content.",
author = "Fang, {C. M.} and Kandalam Ramanujachary and Hintzen, {H. T.} and {De With}, G.",
year = "2003",
month = "3",
day = "10",
doi = "10.1016/S0925-8388(02)01001-0",
language = "English (US)",
volume = "351",
pages = "72--76",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier BV",
number = "1-2",

}

Electronic structure of magnesium nitride-fluorides from first-principles calculations. / Fang, C. M.; Ramanujachary, Kandalam; Hintzen, H. T.; De With, G.

In: Journal of Alloys and Compounds, Vol. 351, No. 1-2, 10.03.2003, p. 72-76.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Electronic structure of magnesium nitride-fluorides from first-principles calculations

AU - Fang, C. M.

AU - Ramanujachary, Kandalam

AU - Hintzen, H. T.

AU - De With, G.

PY - 2003/3/10

Y1 - 2003/3/10

N2 - Electronic structure and stability have been determined from first-principles calculations for the magnesium nitride-fluorides Mg2NF and Mg3NF3, as well as for the binaries MgF2 and Mg3N2. These calculations show that the compounds are ionic to a first approximation. In the nitride-fluorides the valence bands are mainly determined by the N 2p states while the F 2p states are well separated from the N 2p bands and lie 3.5-5.1 eV below the Fermi level. The bottom of the conduction bands is determined by the empty 3s states of the anions. The energy gap decreases steadily with increasing nitrogen content.

AB - Electronic structure and stability have been determined from first-principles calculations for the magnesium nitride-fluorides Mg2NF and Mg3NF3, as well as for the binaries MgF2 and Mg3N2. These calculations show that the compounds are ionic to a first approximation. In the nitride-fluorides the valence bands are mainly determined by the N 2p states while the F 2p states are well separated from the N 2p bands and lie 3.5-5.1 eV below the Fermi level. The bottom of the conduction bands is determined by the empty 3s states of the anions. The energy gap decreases steadily with increasing nitrogen content.

UR - http://www.scopus.com/inward/record.url?scp=0037430172&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037430172&partnerID=8YFLogxK

U2 - 10.1016/S0925-8388(02)01001-0

DO - 10.1016/S0925-8388(02)01001-0

M3 - Article

AN - SCOPUS:0037430172

VL - 351

SP - 72

EP - 76

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

IS - 1-2

ER -