Density Functional Modelling of Elastic Properties of Elemental Semiconductors

Автор(ы) M. Verma1, B.K. Sharma2, G. Misra2 , P. Tripathi3

1 Department of Physics, B.M.A.S. Engineering College, Keetham, Agra, India

2 Department of Physics, Agra College, Agra, India

3 Department of Physics, St. Paul’s Church College, Agra, India

Выпуск Том 3, Год 2011, Номер 1, Part 3
Даты Received 04 February 2011, in final form 17 June 2011, published online 22 June 2011
Ссылка M. Verma, B.K. Sharma, G. Misra, P. Tripath, J. Nano- Electron. Phys. 3 No1, 469 (2011)
PACS Number(s) 71.15.Ap; 71.15.Hx; 71.15.Mb; 71.15.Nc
Ключевые слова AB initio calculations, Pseudopotential (15) , Elastic properties (2) , Elemental semiconductors.
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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