First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si)
We present results from ab initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg<sub>2</sub>Si). We employed a local density approximation (LDA) potential to perform the computation, following the Bagayoko, Zhao, and Williams (...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-02-01
|
| Series: | Computation |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-3197/11/2/40 |
| _version_ | 1797621632415563776 |
|---|---|
| author | Allé Dioum Yacouba I. Diakité Yuiry Malozovsky Blaise Awola Ayirizia Aboubaker Chedikh Beye Diola Bagayoko |
| author_facet | Allé Dioum Yacouba I. Diakité Yuiry Malozovsky Blaise Awola Ayirizia Aboubaker Chedikh Beye Diola Bagayoko |
| author_sort | Allé Dioum |
| collection | DOAJ |
| description | We present results from ab initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg<sub>2</sub>Si). We employed a local density approximation (LDA) potential to perform the computation, following the Bagayoko, Zhao, and Williams (BZW) method, as improved by Ekuma and Franklin (BZW-EF). The BZW-EF method guarantees the attainment of the ground state as well as the avoidance of over-complete basis sets. The ground state electronic energies, total and partial densities of states, effective masses, and the bulk modulus are investigated. As per the calculated band structures, cubic Mg<sub>2</sub>Si has an indirect band gap of 0.896 eV, from Γ to X, for the room temperature experimental lattice constant of 6.338 Å. This is in reasonable agreement with the experimental value of 0.8 eV, unlike previous ab initio DFT results of 0.5 eV or less. The predicted zero temperature band gap of 0.965 eV, from Γ to X, is obtained for the computationally determined equilibrium lattice constant of 6.218 Å. The calculated value of the bulk modulus of Mg<sub>2</sub>Si is 58.58 GPa, in excellent agreement with the experimental value of 57.03 ± 2 GPa. |
| first_indexed | 2024-03-11T08:58:46Z |
| format | Article |
| id | doaj.art-3f27422adabd42efa8dd825919656ae0 |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-03-11T08:58:46Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-3f27422adabd42efa8dd825919656ae02023-11-16T19:53:02ZengMDPI AGComputation2079-31972023-02-011124010.3390/computation11020040First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si)Allé Dioum0Yacouba I. Diakité1Yuiry Malozovsky2Blaise Awola Ayirizia3Aboubaker Chedikh Beye4Diola Bagayoko5Department of Physics, Material and Composite Systems and Applications (MASCA), Cheikh Anta Diop University (UCAD), Dakar BP 5005, SenegalDepartment of Studies and Research (DSR) in Physics, Center of Calculation, Modeling and Simulation (CCMS), College of Sciences and Techniques (CST), University of Sciences, Techniques, and Technologies of Bamako, Bamako BP 3206, MaliDepartment of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USAComputational Science Program, College of Science, University of Texas, El Paso, TX 79902, USADepartment of Physics, Material and Composite Systems and Applications (MASCA), Cheikh Anta Diop University (UCAD), Dakar BP 5005, SenegalDepartment of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USAWe present results from ab initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg<sub>2</sub>Si). We employed a local density approximation (LDA) potential to perform the computation, following the Bagayoko, Zhao, and Williams (BZW) method, as improved by Ekuma and Franklin (BZW-EF). The BZW-EF method guarantees the attainment of the ground state as well as the avoidance of over-complete basis sets. The ground state electronic energies, total and partial densities of states, effective masses, and the bulk modulus are investigated. As per the calculated band structures, cubic Mg<sub>2</sub>Si has an indirect band gap of 0.896 eV, from Γ to X, for the room temperature experimental lattice constant of 6.338 Å. This is in reasonable agreement with the experimental value of 0.8 eV, unlike previous ab initio DFT results of 0.5 eV or less. The predicted zero temperature band gap of 0.965 eV, from Γ to X, is obtained for the computationally determined equilibrium lattice constant of 6.218 Å. The calculated value of the bulk modulus of Mg<sub>2</sub>Si is 58.58 GPa, in excellent agreement with the experimental value of 57.03 ± 2 GPa.https://www.mdpi.com/2079-3197/11/2/40density functional theory (DFT)second DFT theoremband gapdensity of stateseffective massesbulk modulus |
| spellingShingle | Allé Dioum Yacouba I. Diakité Yuiry Malozovsky Blaise Awola Ayirizia Aboubaker Chedikh Beye Diola Bagayoko First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si) Computation density functional theory (DFT) second DFT theorem band gap density of states effective masses bulk modulus |
| title | First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si) |
| title_full | First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si) |
| title_fullStr | First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si) |
| title_full_unstemmed | First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si) |
| title_short | First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si) |
| title_sort | first principles investigation of electronic and related properties of cubic magnesium silicide mg sub 2 sub si |
| topic | density functional theory (DFT) second DFT theorem band gap density of states effective masses bulk modulus |
| url | https://www.mdpi.com/2079-3197/11/2/40 |
| work_keys_str_mv | AT alledioum firstprinciplesinvestigationofelectronicandrelatedpropertiesofcubicmagnesiumsilicidemgsub2subsi AT yacoubaidiakite firstprinciplesinvestigationofelectronicandrelatedpropertiesofcubicmagnesiumsilicidemgsub2subsi AT yuirymalozovsky firstprinciplesinvestigationofelectronicandrelatedpropertiesofcubicmagnesiumsilicidemgsub2subsi AT blaiseawolaayirizia firstprinciplesinvestigationofelectronicandrelatedpropertiesofcubicmagnesiumsilicidemgsub2subsi AT aboubakerchedikhbeye firstprinciplesinvestigationofelectronicandrelatedpropertiesofcubicmagnesiumsilicidemgsub2subsi AT diolabagayoko firstprinciplesinvestigationofelectronicandrelatedpropertiesofcubicmagnesiumsilicidemgsub2subsi |