BULK MODULUS CALCULATIONS FOR GROUP-IV CARBIDES AND GROUP-III NITRIDES

Autor:	A. Mahmood, L. E. Sansores, J. Heiras
Rok vydání:	2004
Předmět:	Bulk modulus Materials science Condensed matter physics business.industry Wide-bandgap semiconductor Ab initio Statistical and Nonlinear Physics Nitride Condensed Matter Physics Carbide Pseudopotential Condensed Matter::Materials Science Semiconductor Lattice (order) business
Zdroj:	Modern Physics Letters B. 18:1247-1254
ISSN:	1793-6640 0217-9849
DOI:	10.1142/s0217984904007736
Popis:	Wide band gap semiconductors such as group-IV carbides ( SiC , GeC ) and group-III nitrides ( AlN , GaN and BN ) are known to be important materials for novel semiconductor applications. They also have interesting mechanical properties such as having a particularly high value for their bulk modulus and are therefore potential candidates for hard coatings. In this paper we report the theoretical calculations for the bulk modulus for zincblende and wurzite polytypes of these materials. The Density Functional and Total-energy Pseudopotential Techniques in the Generalized Gradient approximation, an ab initio quantum mechanical method, is used to obtain the theoretical structure, from which equilibrium lattice parameters and volume of the cell versus pressure may be extracted. The Murnaghan's equation of state is then used to calculate bulk modulus under elastic deformation, which is related to the hardness of a material under certain conditions. The results for bulk modulus are compared with other theoretical and experimental values reported in the literature.
Databáze:	OpenAIRE
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