Structural, Electronic, and Mechanical Properties of CoN and NiN: An Ab Initio Study
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and
Abstract
The structural stabilities of cobalt mononitride (CoN) and nickel mono-nitride (NiN) were investigated among the crystal structures, namely, NaCl (B1), CsCl (B2), and zinc blende (B3). It was found that the zinc blende (B3) phase was the most stable phase for both nitrides. A pressure-induced structural phase transition from B3 to B1 phase was predicted in these nitrides. The computed lattice parameter values were in agreement with the experimental values and other theoretical values. The electronic structures reveal that these nitrides are metallic at zero pressure. The computed elastic constants indicate that CoN and NiN are mechanically stable in the B1 and B3 phases. The variations of the elastic constants, bulk modulus, shear modulus, Poisson’s ratio, and elastic anisotropy factor with pressure were investigated. The Debye temperature θD values are reported for both the nitrides in their B1 and B3 phases. The high-pressure NaCl phase of both CoN and NiN were found to be ferromagnetic.
Acknowledgments
We thank our college management for their sustained support and encouragement.
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©2017 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- On Type-II Bäcklund Transformation for the MKdV Hierarchy
- Elastic Properties and Electronic Structure of WS2 under Pressure from First-principles Calculations
- Study of Caking of Powders Using NQR Relaxometry with Inversion of the Laplace Transform
- Rogue Waves and Hybrid Solutions of the Boussinesq Equation
- Exact Solution for Capillary Bridges Properties by Shooting Method
- Structural, Electronic, and Mechanical Properties of CoN and NiN: An Ab Initio Study
- On the Heisenberg Supermagnet Model in (2+1)-Dimensions
- Breathers and Rogue Waves for the Fourth-Order Nonlinear Schrödinger Equation
- Study on the Spectrum of Photonic Crystal Cavity and Its Application in Measuring the Concentration of NaCl Solution
- Potential Systems and Nonlocal Conservation Laws of Prandtl Boundary Layer Equations on the Surface of a Sphere
- Density and Adiabatic Compressibility of the Immiscible Molten AgBr+LiCl Mixture
- Kaluza–Klein Bulk Viscous Fluid Cosmological Models and the Validity of the Second Law of Thermodynamics in f(R, T) Gravity
- Tungsten Sulfide Nanoflakes: Synthesis by Electrospinning and Their Gas Sensing Properties
- Crystal Structure and Bonding Analysis of (La0.8Ca0.2)(Cr0.9−x Co0.1Cux)O3 Ceramics
Articles in the same Issue
- Frontmatter
- On Type-II Bäcklund Transformation for the MKdV Hierarchy
- Elastic Properties and Electronic Structure of WS2 under Pressure from First-principles Calculations
- Study of Caking of Powders Using NQR Relaxometry with Inversion of the Laplace Transform
- Rogue Waves and Hybrid Solutions of the Boussinesq Equation
- Exact Solution for Capillary Bridges Properties by Shooting Method
- Structural, Electronic, and Mechanical Properties of CoN and NiN: An Ab Initio Study
- On the Heisenberg Supermagnet Model in (2+1)-Dimensions
- Breathers and Rogue Waves for the Fourth-Order Nonlinear Schrödinger Equation
- Study on the Spectrum of Photonic Crystal Cavity and Its Application in Measuring the Concentration of NaCl Solution
- Potential Systems and Nonlocal Conservation Laws of Prandtl Boundary Layer Equations on the Surface of a Sphere
- Density and Adiabatic Compressibility of the Immiscible Molten AgBr+LiCl Mixture
- Kaluza–Klein Bulk Viscous Fluid Cosmological Models and the Validity of the Second Law of Thermodynamics in f(R, T) Gravity
- Tungsten Sulfide Nanoflakes: Synthesis by Electrospinning and Their Gas Sensing Properties
- Crystal Structure and Bonding Analysis of (La0.8Ca0.2)(Cr0.9−x Co0.1Cux)O3 Ceramics
