First principles study on the formation of yttrium nitride in cubic and hexagonal phases

@article{Soto2007FirstPS,
  title={First principles study on the formation of yttrium nitride in cubic and hexagonal phases},
  author={G. Soto and Mar{\'i}a G. Moreno-Armenta and Armando Reyes-Serrato},
  journal={Computational Materials Science},
  year={2007},
  volume={42},
  pages={8-13}
}
18 Citations
Study on the addition of nonmetal interstitial atoms to the yttrium lattice: formation of YBx, YCx and YNx alloys
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Ab initio calculations of yttrium nitride: structural and electronic properties
Using first principles total energy calculations within the full-potential linearized augmented plane wave method, we have studied the structural and electronic properties of yttrium nitride (YN) in
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We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and
Magnetism in Mn doped yttrium nitride: First-principles calculations
The magnetism and aggregation trends in 25% and 12.5% Mn doped yttrium nitride (YN) have been investigated using the first-principles calculations. We demonstrate that the ferromagnetic delta doping
Ab initio calculation of the electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure
The electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure have been systematically investigated by using the projector augmented wave method. The
Phase stability and mechanical properties of Mo1-xNx with 0 ≤ x ≤ 1
First-principle density-functional calculations coupled with the USPEX evolutionary phase-search algorithm are employed to calculate the convex hull of the Mo-N binary system. Eight molybdenum
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