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Electronic structure, chemical bonding and elastic properties of the first thorium‐containing nitride perovskite TaThN 3
Author(s) -
Bannikov V. V.,
Shein I. R.,
Ivanovskii A. L.
Publication year - 2007
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200600116
Subject(s) - bulk modulus , ionic bonding , shear modulus , materials science , perovskite (structure) , nitride , chemical bond , density of states , thermodynamics , condensed matter physics , crystallography , ion , chemistry , composite material , physics , organic chemistry , layer (electronics)
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 TaThN 3 . 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 TaThN 3 is a combination of ionic Th–N and of mixed covalent–ionic Ta–N bonds. The cubic TaThN 3 is semiconducting with the direct gap at about 0.65 eV. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)