Density Functional Modelling of Elastic Properties of 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...
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| Format: | Article |
| Language: | English |
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Sumy State University
2011-01-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2011/1,%20Part%203/articles/jnep_2011_V3_N1(Part3)_469-473.pdf |
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| _version_ | 1850161387521703936 |
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| author | M. Verma B.K. Sharma G. Misra P. Tripathi |
| author_facet | M. Verma B.K. Sharma G. Misra P. Tripathi |
| author_sort | M. Verma |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-fffd246a7bb44c168dfce2b865657bf0 |
| institution | OA Journals |
| issn | 2077-6772 |
| language | English |
| publishDate | 2011-01-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-fffd246a7bb44c168dfce2b865657bf02025-08-20T02:22:50ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722011-01-0131469473Density Functional Modelling of Elastic Properties of Elemental SemiconductorsM. VermaB.K. SharmaG. MisraP. TripathiThe 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.http://jnep.sumdu.edu.ua/download/numbers/2011/1,%20Part%203/articles/jnep_2011_V3_N1(Part3)_469-473.pdfAb Initio CalculationsPseudopotentialElastic PropertiesElemental Semiconductors |
| spellingShingle | M. Verma B.K. Sharma G. Misra P. Tripathi Density Functional Modelling of Elastic Properties of Elemental Semiconductors Журнал нано- та електронної фізики Ab Initio Calculations Pseudopotential Elastic Properties Elemental Semiconductors |
| title | Density Functional Modelling of Elastic Properties of Elemental Semiconductors |
| title_full | Density Functional Modelling of Elastic Properties of Elemental Semiconductors |
| title_fullStr | Density Functional Modelling of Elastic Properties of Elemental Semiconductors |
| title_full_unstemmed | Density Functional Modelling of Elastic Properties of Elemental Semiconductors |
| title_short | Density Functional Modelling of Elastic Properties of Elemental Semiconductors |
| title_sort | density functional modelling of elastic properties of elemental semiconductors |
| topic | Ab Initio Calculations Pseudopotential Elastic Properties Elemental Semiconductors |
| url | http://jnep.sumdu.edu.ua/download/numbers/2011/1,%20Part%203/articles/jnep_2011_V3_N1(Part3)_469-473.pdf |
| work_keys_str_mv | AT mverma densityfunctionalmodellingofelasticpropertiesofelementalsemiconductors AT bksharma densityfunctionalmodellingofelasticpropertiesofelementalsemiconductors AT gmisra densityfunctionalmodellingofelasticpropertiesofelementalsemiconductors AT ptripathi densityfunctionalmodellingofelasticpropertiesofelementalsemiconductors |