Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions
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Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.
Кључне речи:
mayenite / DFT / ab-initio / electronic band structure / cation doping / electride / transparent conductorsИзвор:
Journal of Innovative Materials in Extreme Conditions, 2022, 3, 1, 30-42Финансирање / пројекти:
- Ministry of Education, Science, and Technological Development of the Republic of Serbia [Grant No. 1702201]
Институција/група
VinčaTY - JOUR AU - Škundrić, Tamara AU - Zagorac, Dejan AU - Pejić, Milan AU - Zagorac, Jelena B. AU - Matović, Branko PY - 2022 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10476 AB - Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride. T2 - Journal of Innovative Materials in Extreme Conditions T1 - Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions VL - 3 IS - 1 SP - 30 EP - 42 UR - https://hdl.handle.net/21.15107/rcub_vinar_10476 ER -
@article{ author = "Škundrić, Tamara and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Matović, Branko", year = "2022", abstract = "Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.", journal = "Journal of Innovative Materials in Extreme Conditions", title = "Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions", volume = "3", number = "1", pages = "30-42", url = "https://hdl.handle.net/21.15107/rcub_vinar_10476" }
Škundrić, T., Zagorac, D., Pejić, M., Zagorac, J. B.,& Matović, B.. (2022). Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions. in Journal of Innovative Materials in Extreme Conditions, 3(1), 30-42. https://hdl.handle.net/21.15107/rcub_vinar_10476
Škundrić T, Zagorac D, Pejić M, Zagorac JB, Matović B. Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):30-42. https://hdl.handle.net/21.15107/rcub_vinar_10476 .
Škundrić, Tamara, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Matović, Branko, "Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):30-42, https://hdl.handle.net/21.15107/rcub_vinar_10476 .