Computational Condensed Matter, volume 9, pages 13-18
Electronic and magnetic structures and bonding properties of Ce 2 CrN 3 and U 2 CrN 3 from first principles
2
Faculté de Génie, Université Libanaise, Roumieh, Lebanon
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Publication type: Journal Article
Publication date: 2016-12-01
Journal:
Computational Condensed Matter
Quartile SCImago
Q3
Quartile WOS
—
Impact factor: 1.9
ISSN: 23522143, 23522143
Materials Chemistry
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Materials Science (miscellaneous)
Abstract
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two compounds as A2Cr 5+ N3 5- thus classifying them as covalent nitrides, i.e. far from formal exchange of +- 9 electrons. From establishing the energy-volume equations of state, the two compounds are found with hardness magnitudes: B0(A=Ce) =192 GPa and B0(A=U) = 243 GPa, within range of oxides due to covalent metal-nitrogen bonding shown as based on overlap matrix analysis. The uranium compound is harder due to a smaller volume and less compressible U versus Ce metals. Ce2CrN3 exhibits large magnetization on Cr (1.94BM) and a very small moment develops on cerium (0.14 BM) pointing out to an intermediate valence state while in U2CrN3, M(Cr) = 0.49 BM and M(U) = 0.97BM. These results are stressed by broad band-like density of states (DOS) behavior for A=U and localized DOS for A=Ce. Both compounds are found ferromagnetic in the ground state
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Matar S. F., Kfoury C. N. Electronic and magnetic structures and bonding properties of Ce 2 CrN 3 and U 2 CrN 3 from first principles // Computational Condensed Matter. 2016. Vol. 9. pp. 13-18.
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Matar S. F., Kfoury C. N. Electronic and magnetic structures and bonding properties of Ce 2 CrN 3 and U 2 CrN 3 from first principles // Computational Condensed Matter. 2016. Vol. 9. pp. 13-18.
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TY - JOUR
DO - 10.1016/j.cocom.2016.08.002
UR - https://doi.org/10.1016/j.cocom.2016.08.002
TI - Electronic and magnetic structures and bonding properties of Ce 2 CrN 3 and U 2 CrN 3 from first principles
T2 - Computational Condensed Matter
AU - Matar, Samir F
AU - Kfoury, Charbel N
PY - 2016
DA - 2016/12/01 00:00:00
PB - Elsevier
SP - 13-18
VL - 9
SN - 2352-2143
SN - 2352-2143
ER -
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@article{2016_Matar,
author = {Samir F Matar and Charbel N Kfoury},
title = {Electronic and magnetic structures and bonding properties of Ce 2 CrN 3 and U 2 CrN 3 from first principles},
journal = {Computational Condensed Matter},
year = {2016},
volume = {9},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/j.cocom.2016.08.002},
pages = {13--18},
doi = {10.1016/j.cocom.2016.08.002}
}