Calculating the Stability of Different Surfaces of GaAsxP1-x Mixed-Crystals using the Virtual Crystal Approximation
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866908669778591744 |
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| author | Karmo, Marsel Grille, Hartmut Alvarado, Isaac Azahel Ruiz |
| author_facet | Karmo, Marsel Grille, Hartmut Alvarado, Isaac Azahel Ruiz |
| contents | The theoretical treatment of mixed-crystals is very demanding. A straight-forward approach to attack this problem is using a super cell method (SCM). Another one is the Virtual Crystal Approximation (VCA), which is a feature of the Vienna Ab initio Simulation Package (VASP). For comparison we use both methods to calculate the total energy (Etot) and the density of states (DOS) of bulk GaAsxP1-x. We then apply VCA to compute the stability of different surfaces using an extended version of the surface formation energy Omega. Our calculations show, on one hand, a working VCA implementation with its flaws (overestimation of Etot) and strengths (well modelling of DOS). On other hand, a further result is that bulk of the slab of a mixed-crystal has a minor influence on the configuration of the surface. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_06881 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Calculating the Stability of Different Surfaces of GaAsxP1-x Mixed-Crystals using the Virtual Crystal Approximation Karmo, Marsel Grille, Hartmut Alvarado, Isaac Azahel Ruiz Materials Science Disordered Systems and Neural Networks The theoretical treatment of mixed-crystals is very demanding. A straight-forward approach to attack this problem is using a super cell method (SCM). Another one is the Virtual Crystal Approximation (VCA), which is a feature of the Vienna Ab initio Simulation Package (VASP). For comparison we use both methods to calculate the total energy (Etot) and the density of states (DOS) of bulk GaAsxP1-x. We then apply VCA to compute the stability of different surfaces using an extended version of the surface formation energy Omega. Our calculations show, on one hand, a working VCA implementation with its flaws (overestimation of Etot) and strengths (well modelling of DOS). On other hand, a further result is that bulk of the slab of a mixed-crystal has a minor influence on the configuration of the surface. |
| title | Calculating the Stability of Different Surfaces of GaAsxP1-x Mixed-Crystals using the Virtual Crystal Approximation |
| topic | Materials Science Disordered Systems and Neural Networks |
| url | https://arxiv.org/abs/2309.06881 |