Journal of Solid State Chemistry, volume 183, issue 5, pages 994-999
Potential existence of post-perovskite nitrides; DFT studies of ThTaN3
Publication type: Journal Article
Publication date: 2010-05-01
Journal:
Journal of Solid State Chemistry
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 00224596, 1095726X
Materials Chemistry
Ceramics and Composites
Electronic, Optical and Magnetic Materials
Inorganic Chemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Within density functional theory, the equations of state for cubic perovskite (c- pv ) and hypothetic orthorhombic perovskite (o- pv GdFeO3-type) and post-perovskite ( ppv ) forms of ThTaN3 are obtained. The decreasing volume and stabilizing energy indicate pressure enabled transitions: c- pv →o- pv → ppv . From electronic structure analysis the chemical system is found insulating in the c- pv ground state form with ∼ 1 eV band gap and semi-conducting for the ppv due to increased covalence. The chemical bonding properties show that Th and Ta bondings with the 2 N sites are selectively differentiated and reinforced for Ta–N bond within ppv form. This is the consequence of the corner as well as edge sharing octahedra characterizing ppv while pv structures have only corner sharing octahedra. It is the first case of potential post-perovskite nitride.
Top-30
Citations by journals
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Journal of Solid State Chemistry
2 publications, 13.33%
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Solid State Communications
2 publications, 13.33%
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Beilstein Journal of Nanotechnology
1 publication, 6.67%
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Physical Review B
1 publication, 6.67%
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Scientific Reports
1 publication, 6.67%
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Chemical Physics Letters
1 publication, 6.67%
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Zeitschrift fur Anorganische und Allgemeine Chemie
1 publication, 6.67%
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Chemistry of Materials
1 publication, 6.67%
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Annual Reports Section A (Inorganic Chemistry)
1 publication, 6.67%
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Dalton Transactions
1 publication, 6.67%
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Russian Chemical Reviews
1 publication, 6.67%
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2
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Citations by publishers
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1
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3
4
5
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Elsevier
5 publications, 33.33%
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Wiley
2 publications, 13.33%
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Royal Society of Chemistry (RSC)
2 publications, 13.33%
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Beilstein-Institut
1 publication, 6.67%
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American Physical Society (APS)
1 publication, 6.67%
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Springer Nature
1 publication, 6.67%
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American Chemical Society (ACS)
1 publication, 6.67%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 6.67%
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1
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5
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- 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.
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Matar S. F., Demazeau G. Potential existence of post-perovskite nitrides; DFT studies of ThTaN3 // Journal of Solid State Chemistry. 2010. Vol. 183. No. 5. pp. 994-999.
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Matar S. F., Demazeau G. Potential existence of post-perovskite nitrides; DFT studies of ThTaN3 // Journal of Solid State Chemistry. 2010. Vol. 183. No. 5. pp. 994-999.
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TY - JOUR
DO - 10.1016/j.jssc.2010.03.002
UR - https://doi.org/10.1016/j.jssc.2010.03.002
TI - Potential existence of post-perovskite nitrides; DFT studies of ThTaN3
T2 - Journal of Solid State Chemistry
AU - Matar, Samir F
AU - Demazeau, Gérard
PY - 2010
DA - 2010/05/01 00:00:00
PB - Elsevier
SP - 994-999
IS - 5
VL - 183
SN - 0022-4596
SN - 1095-726X
ER -
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@article{2010_Matar,
author = {Samir F Matar and Gérard Demazeau},
title = {Potential existence of post-perovskite nitrides; DFT studies of ThTaN3},
journal = {Journal of Solid State Chemistry},
year = {2010},
volume = {183},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016/j.jssc.2010.03.002},
number = {5},
pages = {994--999},
doi = {10.1016/j.jssc.2010.03.002}
}
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Matar, Samir F., and Gérard Demazeau. “Potential existence of post-perovskite nitrides; DFT studies of ThTaN3.” Journal of Solid State Chemistry, vol. 183, no. 5, May. 2010, pp. 994-999. https://doi.org/10.1016/j.jssc.2010.03.002.