Investigations of Yttrium Oxisulfide (Y2O2S)
2021
Преузимање 🢃
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Rare-earth oxysulfides have many applications such as solar energy, wind turbines, batteries for electric vehicles and mobile phones, cathode ray tubes, metal alloys, ceramic materials and so on. Their important feature is that those materials are wide-gap semiconductors. Yttrium oxide is one of the most important compounds of yttrium and is widely used in many ceramic materials[1] RE element-doped oxysulfides has been utilized for effcient luminescent use e.g., Eu-activated Y2O2 S emits bright red-light under cathode-ray excitation and has been widely used for televisions[2]. In this study we perform crystal structure prediction and investigate energy landscape of Yttrium Oxisulfide (Y2 O2 S). In order to predict new crystal structures, global optimizations on the energy landscape of Y2O2 S has been performed. Afterwards, a local optimization has been performed using ab initio calculations. In particular various quantum mechanical methods have been applied: Density Functional Theory (...DFT) with Local-Density Approximations (LDA) and Generalised Gradient Approximation (GGA), and hybrid B3 LYP (Becke, three-parameter, Lee-Yang-Parr) functional.
Извор:
Advanced Ceramics and Application : 9th Serbian Ceramic Society Conference : program and the book of abstracts; September 20-21, 2021; Belgrade, 2021, 60-61Издавач:
- Belgrade : Serbian Ceramic Society
Напомена:
- IX Serbian Ceramic Society Conference - Advanced Ceramics and Application : new frontiers in multifunctional material science and processing : program and the book of abstracts; September 20-21, 2021; Belgrade
Колекције
Институција/група
VinčaTY - CONF AU - Jordanov, Dragana AU - Rosić, Milena AU - Čebela, Maria PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10797 AB - Rare-earth oxysulfides have many applications such as solar energy, wind turbines, batteries for electric vehicles and mobile phones, cathode ray tubes, metal alloys, ceramic materials and so on. Their important feature is that those materials are wide-gap semiconductors. Yttrium oxide is one of the most important compounds of yttrium and is widely used in many ceramic materials[1] RE element-doped oxysulfides has been utilized for effcient luminescent use e.g., Eu-activated Y2O2 S emits bright red-light under cathode-ray excitation and has been widely used for televisions[2]. In this study we perform crystal structure prediction and investigate energy landscape of Yttrium Oxisulfide (Y2 O2 S). In order to predict new crystal structures, global optimizations on the energy landscape of Y2O2 S has been performed. Afterwards, a local optimization has been performed using ab initio calculations. In particular various quantum mechanical methods have been applied: Density Functional Theory (DFT) with Local-Density Approximations (LDA) and Generalised Gradient Approximation (GGA), and hybrid B3 LYP (Becke, three-parameter, Lee-Yang-Parr) functional. PB - Belgrade : Serbian Ceramic Society C3 - Advanced Ceramics and Application : 9th Serbian Ceramic Society Conference : program and the book of abstracts; September 20-21, 2021; Belgrade T1 - Investigations of Yttrium Oxisulfide (Y2O2S) SP - 60 EP - 61 UR - https://hdl.handle.net/21.15107/rcub_vinar_10797 ER -
@conference{ author = "Jordanov, Dragana and Rosić, Milena and Čebela, Maria", year = "2021", abstract = "Rare-earth oxysulfides have many applications such as solar energy, wind turbines, batteries for electric vehicles and mobile phones, cathode ray tubes, metal alloys, ceramic materials and so on. Their important feature is that those materials are wide-gap semiconductors. Yttrium oxide is one of the most important compounds of yttrium and is widely used in many ceramic materials[1] RE element-doped oxysulfides has been utilized for effcient luminescent use e.g., Eu-activated Y2O2 S emits bright red-light under cathode-ray excitation and has been widely used for televisions[2]. In this study we perform crystal structure prediction and investigate energy landscape of Yttrium Oxisulfide (Y2 O2 S). In order to predict new crystal structures, global optimizations on the energy landscape of Y2O2 S has been performed. Afterwards, a local optimization has been performed using ab initio calculations. In particular various quantum mechanical methods have been applied: Density Functional Theory (DFT) with Local-Density Approximations (LDA) and Generalised Gradient Approximation (GGA), and hybrid B3 LYP (Becke, three-parameter, Lee-Yang-Parr) functional.", publisher = "Belgrade : Serbian Ceramic Society", journal = "Advanced Ceramics and Application : 9th Serbian Ceramic Society Conference : program and the book of abstracts; September 20-21, 2021; Belgrade", title = "Investigations of Yttrium Oxisulfide (Y2O2S)", pages = "60-61", url = "https://hdl.handle.net/21.15107/rcub_vinar_10797" }
Jordanov, D., Rosić, M.,& Čebela, M.. (2021). Investigations of Yttrium Oxisulfide (Y2O2S). in Advanced Ceramics and Application : 9th Serbian Ceramic Society Conference : program and the book of abstracts; September 20-21, 2021; Belgrade Belgrade : Serbian Ceramic Society., 60-61. https://hdl.handle.net/21.15107/rcub_vinar_10797
Jordanov D, Rosić M, Čebela M. Investigations of Yttrium Oxisulfide (Y2O2S). in Advanced Ceramics and Application : 9th Serbian Ceramic Society Conference : program and the book of abstracts; September 20-21, 2021; Belgrade. 2021;:60-61. https://hdl.handle.net/21.15107/rcub_vinar_10797 .
Jordanov, Dragana, Rosić, Milena, Čebela, Maria, "Investigations of Yttrium Oxisulfide (Y2O2S)" in Advanced Ceramics and Application : 9th Serbian Ceramic Society Conference : program and the book of abstracts; September 20-21, 2021; Belgrade (2021):60-61, https://hdl.handle.net/21.15107/rcub_vinar_10797 .