Physica Status Solidi - Rapid Research Letters, volume 1, issue 3, pages 89-91
Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3
Publication type: Journal Article
Publication date: 2007-05-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.8
ISSN: 18626254, 18626270
Condensed Matter Physics
General Materials Science
Abstract
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic and elastic properties of the first thorium-containing nitride perovskite TaThN3. Total and partial density of states, charge distributions as well as the elastic constants, bulk modulus, compressibility, shear modulus, Young modulus and Poisson ratio are obtained for the first time and analyzed in comparison with cubic ThN. The chemical bonding in TaThN3 is a combination of ionic Th–N and of mixed covalent–ionic Ta–N bonds. The cubic TaThN3 is semiconducting with the direct gap at about 0.65 eV. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
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Citations by publishers
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Bannikov V. V., Shein I. R., IVANOVSKII A. L. Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3 // Physica Status Solidi - Rapid Research Letters. 2007. Vol. 1. No. 3. pp. 89-91.
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Bannikov V. V., Shein I. R., IVANOVSKII A. L. Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3 // Physica Status Solidi - Rapid Research Letters. 2007. Vol. 1. No. 3. pp. 89-91.
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TY - JOUR
DO - 10.1002/pssr.200600116
UR - https://doi.org/10.1002/pssr.200600116
TI - Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3
T2 - Physica Status Solidi - Rapid Research Letters
AU - Bannikov, V V
AU - Shein, Igor R.
AU - IVANOVSKII, A. L.
PY - 2007
DA - 2007/05/01 00:00:00
PB - Wiley
SP - 89-91
IS - 3
VL - 1
SN - 1862-6254
SN - 1862-6270
ER -
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@article{2007_Bannikov,
author = {V V Bannikov and Igor R. Shein and A. L. IVANOVSKII},
title = {Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3},
journal = {Physica Status Solidi - Rapid Research Letters},
year = {2007},
volume = {1},
publisher = {Wiley},
month = {may},
url = {https://doi.org/10.1002/pssr.200600116},
number = {3},
pages = {89--91},
doi = {10.1002/pssr.200600116}
}
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Bannikov, V. V., et al. “Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3.” Physica Status Solidi - Rapid Research Letters, vol. 1, no. 3, May. 2007, pp. 89-91. https://doi.org/10.1002/pssr.200600116.