Activities
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Seminars
| Seminar on Theoretical and Computational Physics:
| | Title | Unraveling Properties of Semiconductor Defects using Density Functional Theory: Success Stories and Challenges
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| Speaker | Ngoc Linh Nguyen
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| Affiliation | Faculty of Materials Science and Engineering, Phenikaa University, Hanoi
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| Date | Tuesday, 27-02-2024
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| Time | 10:00 AM thứ 3
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| Location | Room 312A, 10 Dao Tan Street, Ba Dinh, Hanoi
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| Abstract | Computational simulations employing Density Functional Theory (DFT) have emerged as a successful approach for understanding, designing, and engineering materials. This theory provides quantum-related insights into the microscopic properties of materials, bolstering experimental efforts. In this talk, I will present our recent work involving the application of DFT to simulate the thermodynamic, dynamic, and electronic properties of native defects formed in certain oxide semiconductors such as Zn2SnO4 [1], ZnO [2] and TiO2 [3], both in the bulk and on the surfaces. The simulations will elucidate how these defects alter the material's properties, including charge carrier concentrations, material band gap, and optical spectra. Specifically, I will address the limitations of standard DFT approximations in describing these quantities and discuss how we have addressed them through recent developed Koopmans-compliance functionals [4,5], which have been recently undertaken in our group.
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| Host person | Trần Minh Tiến
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