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
|
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
Top-30
Citations by journals
|
1
|
|
|
Ionics
1 publication, 25%
|
|
|
Journal of Nuclear Materials
1 publication, 25%
|
|
|
Journal of Magnetism and Magnetic Materials
1 publication, 25%
|
|
|
Russian Chemical Reviews
1 publication, 25%
|
|
|
1
|
Citations by publishers
|
1
2
|
|
|
Elsevier
2 publications, 50%
|
|
|
Springer Nature
1 publication, 25%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 25%
|
|
|
1
2
|
- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","",""],"datasets":[{"label":"Citations number","data":[1,0,0,1,0,1,0,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["25",0,0,"25",0,"25",0,"25"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Ionics","Journal of Nuclear Materials","Journal of Magnetism and Magnetic Materials","Russian Chemical Reviews"],"ids":[12191,21537,10938,23802],"codes":[0,0,0,0],"imageUrls":["\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[25,25,25,25],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Elsevier","Springer Nature","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[17,8,9422],"codes":[0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[2,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":[50,25,25],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartiles":{"type":"bar","data":{"show":true,"labels":[2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,0,0,1,0,0,0,0],"percentage":["25","0","0","25","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,0,0,0,1,0,1],"percentage":["0","0","0","0","0","25","0","25"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by SCImago per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartilesWs":{"type":"bar","data":{"show":true,"labels":[2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,1,0,0,0,0],"percentage":["0","0","0","25","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,0,0,0,0,0,0,0],"percentage":["25","0","0","0","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,0,0,0,1,0,1],"percentage":["0","0","0","0","0","25","0","25"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by WoS per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
Cite this
GOST |
RIS |
BibTex
Cite this
GOST
Copy
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.
GOST all authors (up to 50)
Copy
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.
Cite this
RIS
Copy
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 -
Cite this
BibTex
Copy
@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}
}