Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds
The structural and electronic properties of Transition Metal Dichalcogenides Compound (TMDC) TiS2 and its intercalated compound like FeTiS2 are reported in the present work using Density Functional Theory (DFT). The Generalized Gradient Approximation (GGA) with ultrasoft pseudopotential are used un...
| 出版年: | Bibechana |
|---|---|
| 主要な著者: | , |
| フォーマット: | 論文 |
| 言語: | 英語 |
| 出版事項: |
Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2022-09-01
|
| 主題: | |
| オンライン･アクセス: | https://nepjol.info/index.php/BIBECHANA/article/view/46397 |
| _version_ | 1849997907741114368 |
|---|---|
| author | Vandana B. Parmar Aditya M. Vora |
| author_facet | Vandana B. Parmar Aditya M. Vora |
| author_sort | Vandana B. Parmar |
| collection | DOAJ |
| container_title | Bibechana |
| description |
The structural and electronic properties of Transition Metal Dichalcogenides Compound (TMDC) TiS2 and its intercalated compound like FeTiS2 are reported in the present work using Density Functional Theory (DFT). The Generalized Gradient Approximation (GGA) with ultrasoft pseudopotential are used under Quantum ESPRESSO code. From the theoretical data, it is concluded that, the energy band structure of the TiS2 material has been a small indirect band gap and possess a semiconductor characteristic. While the doped intercalated compound like FeTiS2, the energy bands are overlapped in the Fermi region, which possess metallic characteristics. Also, FeTiS2 is a ferromagnetic material with spin up and spin down nature observed from the band structure data.
BIBECHANA 19 (2022) 97-101
|
| format | Article |
| id | doaj-art-65e63550c7d6476890f653eb0a36eeea |
| institution | Directory of Open Access Journals |
| issn | 2091-0762 2382-5340 |
| language | English |
| publishDate | 2022-09-01 |
| publisher | Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University |
| record_format | Article |
| spelling | doaj-art-65e63550c7d6476890f653eb0a36eeea2025-08-20T00:50:01ZengDepartment of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan UniversityBibechana2091-07622382-53402022-09-01191-2Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides CompoundsVandana B. Parmar0Aditya M. Vora1Department of Physics, University School of Sciences, Gujarat University, Navrangpura, Ahmedabad 380 009, Gujarat, IndiaDepartment of Physics, University School of Sciences, Gujarat University, Navrangpura, Ahmedabad 380 009, Gujarat, India The structural and electronic properties of Transition Metal Dichalcogenides Compound (TMDC) TiS2 and its intercalated compound like FeTiS2 are reported in the present work using Density Functional Theory (DFT). The Generalized Gradient Approximation (GGA) with ultrasoft pseudopotential are used under Quantum ESPRESSO code. From the theoretical data, it is concluded that, the energy band structure of the TiS2 material has been a small indirect band gap and possess a semiconductor characteristic. While the doped intercalated compound like FeTiS2, the energy bands are overlapped in the Fermi region, which possess metallic characteristics. Also, FeTiS2 is a ferromagnetic material with spin up and spin down nature observed from the band structure data. BIBECHANA 19 (2022) 97-101 https://nepjol.info/index.php/BIBECHANA/article/view/46397Density Functional Theory (DFT)Generalized Gradient Approximation (GGA)Quantum ESPRESSO codeIntercalated compound |
| spellingShingle | Vandana B. Parmar Aditya M. Vora Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) Quantum ESPRESSO code Intercalated compound |
| title | Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds |
| title_full | Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds |
| title_fullStr | Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds |
| title_full_unstemmed | Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds |
| title_short | Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds |
| title_sort | structural and electronic properties of intercalated transition metal dichalcogenides compounds |
| topic | Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) Quantum ESPRESSO code Intercalated compound |
| url | https://nepjol.info/index.php/BIBECHANA/article/view/46397 |
| work_keys_str_mv | AT vandanabparmar structuralandelectronicpropertiesofintercalatedtransitionmetaldichalcogenidescompounds AT adityamvora structuralandelectronicpropertiesofintercalatedtransitionmetaldichalcogenidescompounds |