Title of article
Vacancy effects on structural and electronic properties of 4d transition-metal carbides
Author/Authors
Zaoui، نويسنده , , A. and Kacimi، نويسنده , , S. and Zaoui، نويسنده , , M. and Bouhafs، نويسنده , , B.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
5
From page
1071
To page
1075
Abstract
We present a study of the effect of the vacancies on the structural and electronic properties in substoichiometric NbCx and MoCx in the NaCl type structure using ab-initio full-potential linear augmented plane wave method (FP-LAPW). A model structure of 8 and 16 atom supercell with ordered vacancies within the carbon sublattices is used. We find that the lattice parameters of the studied stoichiometries in both MoCx and NbCx are smaller than that of ideal stoichiometric MoC and NbC. Our results are found to be in good agreement with experiment and other theoretical ab-initio calculations.
Keywords
Electronic structure , Vacancies , Transition-metal carbides , Density functional theory , Local density approximation
Journal title
Computational Materials Science
Serial Year
2009
Journal title
Computational Materials Science
Record number
1684272
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