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Electronic structure and stability of thorium carbonitrides
Author(s) -
Shein I. R.,
Shein K. I.,
Medvedeva N. I.,
Ivanovskii A. L.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743125
Subject(s) - thorium , monoclinic crystal system , carbide , fermi level , density functional theory , metal , nitride , density of states , materials science , electronic structure , reagent , electrical resistivity and conductivity , semiconductor , chemistry , crystallography , computational chemistry , crystal structure , nanotechnology , condensed matter physics , metallurgy , uranium , physics , nuclear physics , optoelectronics , layer (electronics) , quantum mechanics , electron
Abstract The electronic structure of the monoclinic (α‐ThCN), hexagonal (β‐ThCN) and cubic (ThC x N 1– x ) thorium carbonitrides is studied within the density‐functional theory (DFT). We predict the metal conductivity for the solid solutions ThC x N 1– x , but both α‐ThCN and β‐ThCN phases should be semiconductors with band gap 1.49 eV and 1.97 eV, respectively. Distinct from the 5f metal carbides and nitrides, both Th6d and Th5f states give comparable contributions to the density of states at the Fermi level in ThC x N 1– x . The enthalpies of formation were estimated relative to the different reagents and the largest values were obtained for the reactions with simple reagents (α‐Th, C, N). (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)