Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states
In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110) states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW) method by WIEN2k code in Density Functional Theory (DFT) framework. The structural...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Isfahan University of Technology
2015-07-01
|
| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-691&slc_lang=en&sid=1 |
| _version_ | 1828760524329844736 |
|---|---|
| author | H A Badehian H Salehi M Farbod |
| author_facet | H A Badehian H Salehi M Farbod |
| author_sort | H A Badehian |
| collection | DOAJ |
| description | In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110) states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW) method by WIEN2k code in Density Functional Theory (DFT) framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110) surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110) were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110) slab were calculated and compared to each other. Our obtained results have a good agreement with the available results. |
| first_indexed | 2024-12-11T01:14:17Z |
| format | Article |
| id | doaj.art-01c2905ef31d4511844a491e11b4748c |
| institution | Directory Open Access Journal |
| issn | 1682-6957 |
| language | English |
| last_indexed | 2024-12-11T01:14:17Z |
| publishDate | 2015-07-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-01c2905ef31d4511844a491e11b4748c2022-12-22T01:25:55ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572015-07-0115118Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) statesH A Badehian0H Salehi1M Farbod2 Physics group, Science Faculty, Fasa University, Fasa, Fars, Iran Physics group, Science Faculty, Shahid Cahmran University, Ahvaz, Iran Physics group, Science Faculty, Shahid Cahmran University, Ahvaz, Iran In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110) states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW) method by WIEN2k code in Density Functional Theory (DFT) framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110) surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110) were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110) slab were calculated and compared to each other. Our obtained results have a good agreement with the available results.http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-691&slc_lang=en&sid=1DFT FP-LAPW BSb surface energy work function optical properties |
| spellingShingle | H A Badehian H Salehi M Farbod Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states Iranian Journal of Physics Research DFT FP-LAPW BSb surface energy work function optical properties |
| title | Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states |
| title_full | Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states |
| title_fullStr | Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states |
| title_full_unstemmed | Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states |
| title_short | Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states |
| title_sort | ab initio investigation of structural electronic and optical properties bsb compound in bulk and surface 110 states |
| topic | DFT FP-LAPW BSb surface energy work function optical properties |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-691&slc_lang=en&sid=1 |
| work_keys_str_mv | AT habadehian abinitioinvestigationofstructuralelectronicandopticalpropertiesbsbcompoundinbulkandsurface110states AT hsalehi abinitioinvestigationofstructuralelectronicandopticalpropertiesbsbcompoundinbulkandsurface110states AT mfarbod abinitioinvestigationofstructuralelectronicandopticalpropertiesbsbcompoundinbulkandsurface110states |