Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations
In this work, we calculated the phonon dispersion of GaNNTs (4,0) and (4,4) by quantum ESPRESSO package using Density Functional Theory (DFT), pseudo potentials, and plane wave self-consistent field (PWscf) method. For the purpose of lattice-dynamical calculation and phononic properties, we used PWs...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2015-01-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-671&slc_lang=en&sid=1 |
| _version_ | 1818573629720363008 |
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| author | H Tashakori F Kanjouri A Nejati |
| author_facet | H Tashakori F Kanjouri A Nejati |
| author_sort | H Tashakori |
| collection | DOAJ |
| description | In this work, we calculated the phonon dispersion of GaNNTs (4,0) and (4,4) by quantum ESPRESSO package using Density Functional Theory (DFT), pseudo potentials, and plane wave self-consistent field (PWscf) method. For the purpose of lattice-dynamical calculation and phononic properties, we used PWscf and Phonon codes. The former produces the self-consistent electronic and all related computations (forces, stresses, structural optimization). The latter solves the DFPT equations and calculates dynamical matrices for a single wave-vector or for a uniform grid of wave-vectors. The stability of these nanotubes was studied by phonon curves. According to the calculations, the breathing mode was distinguished for both nanotubes. The mechanical properties of these nanotubes were characterized by the results obtained for phonon dispersion curves. Finally, a quantitative comparison was made between the values of stiffness of GaNNTs (4,0) and (4,4). |
| first_indexed | 2024-12-15T00:13:54Z |
| format | Article |
| id | doaj.art-fe28267f38ae43fc8163e40a3fa4987f |
| institution | Directory Open Access Journal |
| issn | 1682-6957 |
| language | English |
| last_indexed | 2024-12-15T00:13:54Z |
| publishDate | 2015-01-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-fe28267f38ae43fc8163e40a3fa4987f2022-12-21T22:42:29ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572015-01-01144221224Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculationsH Tashakori0F Kanjouri1A Nejati2 Kashan University, kashan, IranIslamic Azad university of Qom, Qom, Iran Kharazmi University, Tehran, Iran Islamic Azad university of Qom, Qom, Iran In this work, we calculated the phonon dispersion of GaNNTs (4,0) and (4,4) by quantum ESPRESSO package using Density Functional Theory (DFT), pseudo potentials, and plane wave self-consistent field (PWscf) method. For the purpose of lattice-dynamical calculation and phononic properties, we used PWscf and Phonon codes. The former produces the self-consistent electronic and all related computations (forces, stresses, structural optimization). The latter solves the DFPT equations and calculates dynamical matrices for a single wave-vector or for a uniform grid of wave-vectors. The stability of these nanotubes was studied by phonon curves. According to the calculations, the breathing mode was distinguished for both nanotubes. The mechanical properties of these nanotubes were characterized by the results obtained for phonon dispersion curves. Finally, a quantitative comparison was made between the values of stiffness of GaNNTs (4,0) and (4,4).http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-671&slc_lang=en&sid=1quantum ESPRESSO single wall GaNNTs phonon properties mechanical properties thermal properties |
| spellingShingle | H Tashakori F Kanjouri A Nejati Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations Iranian Journal of Physics Research quantum ESPRESSO single wall GaNNTs phonon properties mechanical properties thermal properties |
| title | Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations |
| title_full | Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations |
| title_fullStr | Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations |
| title_full_unstemmed | Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations |
| title_short | Ab initio study of mechanical and thermal properties of GaN nanotubes by phonon calculations |
| title_sort | ab initio study of mechanical and thermal properties of gan nanotubes by phonon calculations |
| topic | quantum ESPRESSO single wall GaNNTs phonon properties mechanical properties thermal properties |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-671&slc_lang=en&sid=1 |
| work_keys_str_mv | AT htashakori abinitiostudyofmechanicalandthermalpropertiesofgannanotubesbyphononcalculations AT fkanjouri abinitiostudyofmechanicalandthermalpropertiesofgannanotubesbyphononcalculations AT anejati abinitiostudyofmechanicalandthermalpropertiesofgannanotubesbyphononcalculations |