Study of MgO Under Pressure Structural and Electronic Properties
In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
V.N. Karazin Kharkiv National University Publishing
2023-06-01
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| Series: | East European Journal of Physics |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/eejp/article/view/21608 |
| _version_ | 1797813396754661376 |
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| author | Yamina Benkrima Abderrahim Achouri Djamel Belfennache Radhia Yekhlef Naim Hocine |
| author_facet | Yamina Benkrima Abderrahim Achouri Djamel Belfennache Radhia Yekhlef Naim Hocine |
| author_sort | Yamina Benkrima |
| collection | DOAJ |
| description |
In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants and energy gap at 0 pressure, which are consistent with previous results. The effect of pressure on the energy gap and the size of the primary cell as well as the dielectric constant were studied. The study also revealed that the (B4) phase can move to the (B2) phase at the pressure of 45.86 GPa and from the h-MgO phase to the (B2) phase at 70 GPa.
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| first_indexed | 2024-03-13T07:52:20Z |
| format | Article |
| id | doaj.art-b35977b06639495d920d1742c54f6718 |
| institution | Directory Open Access Journal |
| issn | 2312-4334 2312-4539 |
| language | English |
| last_indexed | 2024-03-13T07:52:20Z |
| publishDate | 2023-06-01 |
| publisher | V.N. Karazin Kharkiv National University Publishing |
| record_format | Article |
| series | East European Journal of Physics |
| spelling | doaj.art-b35977b06639495d920d1742c54f67182023-06-02T13:31:39ZengV.N. Karazin Kharkiv National University PublishingEast European Journal of Physics2312-43342312-45392023-06-01210.26565/2312-4334-2023-2-23Study of MgO Under Pressure Structural and Electronic PropertiesYamina Benkrima0Abderrahim Achouri1Djamel Belfennache2Radhia Yekhlef3Naim Hocine4Ecole normale supérieure de Ouargla, 30000 Ouargla, AlgeriaUniversité de Ouargla, Faculté des Mathématiques et des Sciences de la Matière, Lab. Développement des énergies nouvelles et renouvelables dans les zones arides et sahariennes, Ouargla, AlgeriaResearch Center in Industrial Technologies CRTI, Cheraga, AlgeriaResearch Center in Industrial Technologies CRTI, Cheraga, AlgeriaUniversity of Science and Technology Oran, Oran, Algeria In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants and energy gap at 0 pressure, which are consistent with previous results. The effect of pressure on the energy gap and the size of the primary cell as well as the dielectric constant were studied. The study also revealed that the (B4) phase can move to the (B2) phase at the pressure of 45.86 GPa and from the h-MgO phase to the (B2) phase at 70 GPa. https://periodicals.karazin.ua/eejp/article/view/21608MgOSiestaStructural PropertiesElectronic PropertiesPressure |
| spellingShingle | Yamina Benkrima Abderrahim Achouri Djamel Belfennache Radhia Yekhlef Naim Hocine Study of MgO Under Pressure Structural and Electronic Properties East European Journal of Physics MgO Siesta Structural Properties Electronic Properties Pressure |
| title | Study of MgO Under Pressure Structural and Electronic Properties |
| title_full | Study of MgO Under Pressure Structural and Electronic Properties |
| title_fullStr | Study of MgO Under Pressure Structural and Electronic Properties |
| title_full_unstemmed | Study of MgO Under Pressure Structural and Electronic Properties |
| title_short | Study of MgO Under Pressure Structural and Electronic Properties |
| title_sort | study of mgo under pressure structural and electronic properties |
| topic | MgO Siesta Structural Properties Electronic Properties Pressure |
| url | https://periodicals.karazin.ua/eejp/article/view/21608 |
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