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}
}
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18 Citations

18 Citations

Citation Type

Citation Type

Study on the addition of nonmetal interstitial atoms to the yttrium lattice: formation of YBx, YCx and YNx alloys
Yttrium is a rather rare and reactive met al. Due to these characteristics it absorbs important quantities of light atoms in its void spaces. Here, we present a study where B, C and N atoms are…
First principles calculations of interstitial and lamellar rhenium nitrides
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…
Structural, mechanical and electronic properties of 4d transition metal mononitrides by first-principles
Study on the formation of rhenium borides by density functional calculations
Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study
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…
YN nanostructure formation on the GaN(0 0 0 1) surface: First principles studies
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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