NDLI: Relative stabilities, bulk moduli and electronic structure properties of different ultra-hard materials investigated within the local spin density functional approximation

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Relative stabilities, bulk moduli and electronic structure properties of different ultra-hard materials investigated within the local spin density functional approximation

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Relative stabilities, bulk moduli and electronic structure properties of different ultra-hard materials investigated within the local spin density functional approximation

Content Provider	Royal Society of Chemistry (RSC)
Author	Mavromaras, Alexander Mattesini, Maurizio Matar, Samir F. Snis, Anders Etourneau, Jean
Copyright Year	1999
Abstract	The relative stabilities of the following phases: graphite-C3N4, α-C3N4, β-C3N4, cubic-C3N4 and pseudo-cubic-C3N4 have been determined using density functional theory in its local density approximation. In particular three calculational methods were imployed: augmented spherical wave, linear muffin-tin orbitals and full-potential linearized augmented plane-wave. The main objective of this work was the prediction of the hardness for a series of C3N4 phases (α, β, cubic and pseudo-cubic) as well as for the cubic BN (c-BN) structure. To this purpose total energy calculations were performed for different unit cell volumes and the resulting data were fitted to a polynomial function in order to determine the equilibrium lattice constants (aeq and ceq), bulk moduli (B0) and pressure derivatives (B0′). Even though the different methods do not produce comparable energy trends, all methods are in agreement in predicting equilibrium volume, bulk modulus and pressure derivatives. Further, for the graphite-based structures the influence of hybridisation on the chemical bonding and stability is discussed in terms of the site projected densities of states as well as the crystal orbital overlap population. For the hexagonal and orthorhombic phases the electronic properties are also discussed by means of a density of states analysis.
Starting Page	3151
Ending Page	3158
Page Count	8
File Format	PDF
ISSN	09599428
Volume Number	9
Issue Number	12
Journal	Journal of Materials Chemistry
DOI	10.1039/a904840e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Density functional theory Muffin tin Hardness Crystal structure Polynomial Bulk modulus Orthorhombic crystal system
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry

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