First-principles calculations of the electronic structure and mechanical properties of non-doped and Cr3+-Doped K2LiAlF6 under pressure
Само за регистроване кориснике
2024
Аутори
Umar, ZafariKurboniyon, Mekhrdod S.
Khyzhun, Oleg
Yamamoto, Tomoyuki
Ma, Chong-Geng
Brik, Mikhail G.
Piasecki, Michal
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
We report on the results of the first principles calculations based on density functional theory (DFT) of the electronic structure and mechanical properties of K2LiAlF6, both non-doped and doped with Cr3+ ions. The densities of states of K2LiAlF6 and the K2LiAlF6:Cr3+ phosphor as well as the crystal-field strength 10Dq, the Cr3+ 2E→4A2 emission energy, elastic constants, bulk and shear moduli, sound velocities and Debye temperature as functions of hydrostatic pressure ranging from 0 up to 40 GPa were calculated. The present DFT calculations indicate that, the band gap of non-doped K2LiAlF6 increases quadratically with increasing pressure. Further, the crystal field strength 10Dq and the 2E→4A2 emission energy, the Debye temperature, sound velocities and shear moduli of Cr-doped K2LiAlF6 increase with increasing pressure, while the 2E→4A2 emission energy becomes red-shifted, which indicates potential applicability of the studied system for pressure sensing. Such calculations for the tit...le system were performed for the first time; the obtained results provide a firm basis for a deeper understanding of physical properties of both neat and doped functional materials.
Извор:
Journal of Luminescence, 2024, 266, 120278-Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
- Program for the Foreign Experts [Grant No. W2017011]
- Chongqing University of Posts and Telecommunications , the National Foreign Experts Program for “Belt and Road Initiative” Innovative Talent Exchange [Grant No. DL2021035001L]
- NCN project [2018/31/B/ST4/00924]
- NAWA project [PPN/BCN/2019/1/00028]
Колекције
Институција/група
VinčaTY - JOUR AU - Umar, Zafari AU - Kurboniyon, Mekhrdod S. AU - Khyzhun, Oleg AU - Yamamoto, Tomoyuki AU - Ma, Chong-Geng AU - Brik, Mikhail G. AU - Piasecki, Michal PY - 2024 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11826 AB - We report on the results of the first principles calculations based on density functional theory (DFT) of the electronic structure and mechanical properties of K2LiAlF6, both non-doped and doped with Cr3+ ions. The densities of states of K2LiAlF6 and the K2LiAlF6:Cr3+ phosphor as well as the crystal-field strength 10Dq, the Cr3+ 2E→4A2 emission energy, elastic constants, bulk and shear moduli, sound velocities and Debye temperature as functions of hydrostatic pressure ranging from 0 up to 40 GPa were calculated. The present DFT calculations indicate that, the band gap of non-doped K2LiAlF6 increases quadratically with increasing pressure. Further, the crystal field strength 10Dq and the 2E→4A2 emission energy, the Debye temperature, sound velocities and shear moduli of Cr-doped K2LiAlF6 increase with increasing pressure, while the 2E→4A2 emission energy becomes red-shifted, which indicates potential applicability of the studied system for pressure sensing. Such calculations for the title system were performed for the first time; the obtained results provide a firm basis for a deeper understanding of physical properties of both neat and doped functional materials. T2 - Journal of Luminescence T1 - First-principles calculations of the electronic structure and mechanical properties of non-doped and Cr3+-Doped K2LiAlF6 under pressure VL - 266 SP - 120278 DO - 10.1016/j.jlumin.2023.120278 ER -
@article{ author = "Umar, Zafari and Kurboniyon, Mekhrdod S. and Khyzhun, Oleg and Yamamoto, Tomoyuki and Ma, Chong-Geng and Brik, Mikhail G. and Piasecki, Michal", year = "2024", abstract = "We report on the results of the first principles calculations based on density functional theory (DFT) of the electronic structure and mechanical properties of K2LiAlF6, both non-doped and doped with Cr3+ ions. The densities of states of K2LiAlF6 and the K2LiAlF6:Cr3+ phosphor as well as the crystal-field strength 10Dq, the Cr3+ 2E→4A2 emission energy, elastic constants, bulk and shear moduli, sound velocities and Debye temperature as functions of hydrostatic pressure ranging from 0 up to 40 GPa were calculated. The present DFT calculations indicate that, the band gap of non-doped K2LiAlF6 increases quadratically with increasing pressure. Further, the crystal field strength 10Dq and the 2E→4A2 emission energy, the Debye temperature, sound velocities and shear moduli of Cr-doped K2LiAlF6 increase with increasing pressure, while the 2E→4A2 emission energy becomes red-shifted, which indicates potential applicability of the studied system for pressure sensing. Such calculations for the title system were performed for the first time; the obtained results provide a firm basis for a deeper understanding of physical properties of both neat and doped functional materials.", journal = "Journal of Luminescence", title = "First-principles calculations of the electronic structure and mechanical properties of non-doped and Cr3+-Doped K2LiAlF6 under pressure", volume = "266", pages = "120278", doi = "10.1016/j.jlumin.2023.120278" }
Umar, Z., Kurboniyon, M. S., Khyzhun, O., Yamamoto, T., Ma, C., Brik, M. G.,& Piasecki, M.. (2024). First-principles calculations of the electronic structure and mechanical properties of non-doped and Cr3+-Doped K2LiAlF6 under pressure. in Journal of Luminescence, 266, 120278. https://doi.org/10.1016/j.jlumin.2023.120278
Umar Z, Kurboniyon MS, Khyzhun O, Yamamoto T, Ma C, Brik MG, Piasecki M. First-principles calculations of the electronic structure and mechanical properties of non-doped and Cr3+-Doped K2LiAlF6 under pressure. in Journal of Luminescence. 2024;266:120278. doi:10.1016/j.jlumin.2023.120278 .
Umar, Zafari, Kurboniyon, Mekhrdod S., Khyzhun, Oleg, Yamamoto, Tomoyuki, Ma, Chong-Geng, Brik, Mikhail G., Piasecki, Michal, "First-principles calculations of the electronic structure and mechanical properties of non-doped and Cr3+-Doped K2LiAlF6 under pressure" in Journal of Luminescence, 266 (2024):120278, https://doi.org/10.1016/j.jlumin.2023.120278 . .