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

  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},
18 Citations
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
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
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
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


A New Interpretation of Interstitial Compounds--Metallic Carbides, Nitrides and Oxides of Composition MX
Evidence is cited to show that interstitial monocarbides, mononitrides and a few monoxides tend to have the sodium chloride structure irrespective of metal structure and metal radius. The need for
First-principles calculations of the ground-state properties and stability of ScN
Using first-principles total-energy calculations, we have studied the structural and electronic properties of ScN in the rocksalt (sodium chloride), cesium chloride, nickel arsenide, zinc-blende, and
First principles calculations of the ground state properties and structural phase transformation in YN
We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations.
Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations
The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To
Electronic structure of ScN determined using optical spectroscopy, photoemission, and ab initio calculations
Experimental and ab initio computational methods are employed to conclusively show that ScN is a semiconductor rather than a semimetal; i.e., there is a gap between the N $2p$ and the Sc $3d$ bands.
Stoichiometric ScN and nitrogen deficient scandium nitride layers studied by photoelectron spectroscopy
The electronic structures of scandium nitride layers have been investigated by X-ray and ultraviolet photoelectron spectroscopies. The spectrum of stoichiometric ScN in the valence region is found to
Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations
~Received 24 September 2001; revised manuscript received 7 December 2001; published 15 April 2002! Density-functional theory calculations employing the screened-exchange local-density approximation
Metallic to insulating nature of TaN x : Role of Ta and N vacancies
It has been demonstrated recently that the stoichiometry of rocksalt TaN can be tuned by ${\mathrm{N}}_{2}$ pressure and temperature, yielding material that ranges from highly conductive to