# 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}
}
• Published 22 March 2007
• Physics, Materials Science
• Computational Materials Science
18 Citations
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• Chemistry
• 2009
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
Ab initio calculations of yttrium nitride: structural and electronic properties
• Geology
• 2009
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• Materials Science
• 2012
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
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• Materials Science
• 2008
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
• Materials Science
• 2014
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
• Materials Science
• 2017
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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