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Density Functional Modelling of Elastic Properties of Elemental Semiconductors

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Author(s): M. Verma | B.K. Sharma | G. Misra | P. Tripathi

Journal: Journal of Nano- and Electronic Physics
ISSN 2077-6772

Volume: 3;
Issue: 1;
Start page: 469;
Date: 2011;
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Keywords: Ab Initio Calculations | Pseudopotential | Elastic Properties | Elemental Semiconductors

ABSTRACT
The expressions for bulk modulus, its first and second pressure derivatives for elemental semiconductors are derived using the ab initio pseudopotential approach to the total crystal energy within the framework of local Density Functional formalism. The expression for the second pressure derivative of the bulk modulus for four-fold crystal structures are derived for the first time within the pseudopotential framework. The computed results for the semiconductors under study are very close to the available experimental data and will be useful in the study of equation of states.

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