Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations
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2024
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This paper presents simulation predictions of electric field gradients (EFGs) and binding energies for two phases of ZrO 2 , cubic and tetragonal, when doped with small concentrations of Cd, Y, Y + Nb, and Y + Ta. The creation of oxygen vacancies in bulk is elucidated through ab-initio calculations. The focus is on EFGs as a function of the concentration of free oxygen vacancies with high accuracy. EFGs decrease as the oxygen vacancy trapping probability increases, dependent on vacancy concentration. The crucial factors are point defects. Radiation induced defects, which are traps of charge carriers are discussed. Trivalent Y concentration of oxygen vacancies in ZrO 2 3+ ions induce an increase in the , while Cd, Y + Ta, and Y + Nb dopants induce a decrease in the concentration of oxygen vacancies. A convenient polynomial dependence of the energy on inverse super-cell size, where wave-function overlap and electrostatic interactions bring about more complex dependencies on super-cell ac...cess, is presented here. We demonstrate that this complexity can be resolved using Chebyshev polynomials, which may include electron-phonon coupling.
Ključne reči:
Functional alloys / Density functional theory / Point defects (vacancy Anti-site Interstitial) / Ab-initio calculations / Electrostatic structure calculationsIzvor:
Radiation Physics and Chemistry, 2024, 222, 111804-Finansiranje / projekti:
- Ministry of Education, Science and Technological Development of the Republic of Serbia
DOI: 10.1016/j.radphyschem.2024.111804
ISSN: 0969-806X
Scopus: 2-s2.0-85192806964
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Institucija/grupa
VinčaTY - JOUR AU - Najdhefer, I. AU - Kapidžić, Ana PY - 2024 UR - https://vinar.vin.bg.ac.rs/handle/123456789/13284 AB - This paper presents simulation predictions of electric field gradients (EFGs) and binding energies for two phases of ZrO 2 , cubic and tetragonal, when doped with small concentrations of Cd, Y, Y + Nb, and Y + Ta. The creation of oxygen vacancies in bulk is elucidated through ab-initio calculations. The focus is on EFGs as a function of the concentration of free oxygen vacancies with high accuracy. EFGs decrease as the oxygen vacancy trapping probability increases, dependent on vacancy concentration. The crucial factors are point defects. Radiation induced defects, which are traps of charge carriers are discussed. Trivalent Y concentration of oxygen vacancies in ZrO 2 3+ ions induce an increase in the , while Cd, Y + Ta, and Y + Nb dopants induce a decrease in the concentration of oxygen vacancies. A convenient polynomial dependence of the energy on inverse super-cell size, where wave-function overlap and electrostatic interactions bring about more complex dependencies on super-cell access, is presented here. We demonstrate that this complexity can be resolved using Chebyshev polynomials, which may include electron-phonon coupling. T2 - Radiation Physics and Chemistry T1 - Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations VL - 222 SP - 111804 DO - 10.1016/j.radphyschem.2024.111804 ER -
@article{ author = "Najdhefer, I. and Kapidžić, Ana", year = "2024", abstract = "This paper presents simulation predictions of electric field gradients (EFGs) and binding energies for two phases of ZrO 2 , cubic and tetragonal, when doped with small concentrations of Cd, Y, Y + Nb, and Y + Ta. The creation of oxygen vacancies in bulk is elucidated through ab-initio calculations. The focus is on EFGs as a function of the concentration of free oxygen vacancies with high accuracy. EFGs decrease as the oxygen vacancy trapping probability increases, dependent on vacancy concentration. The crucial factors are point defects. Radiation induced defects, which are traps of charge carriers are discussed. Trivalent Y concentration of oxygen vacancies in ZrO 2 3+ ions induce an increase in the , while Cd, Y + Ta, and Y + Nb dopants induce a decrease in the concentration of oxygen vacancies. A convenient polynomial dependence of the energy on inverse super-cell size, where wave-function overlap and electrostatic interactions bring about more complex dependencies on super-cell access, is presented here. We demonstrate that this complexity can be resolved using Chebyshev polynomials, which may include electron-phonon coupling.", journal = "Radiation Physics and Chemistry", title = "Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations", volume = "222", pages = "111804", doi = "10.1016/j.radphyschem.2024.111804" }
Najdhefer, I.,& Kapidžić, A.. (2024). Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations. in Radiation Physics and Chemistry, 222, 111804. https://doi.org/10.1016/j.radphyschem.2024.111804
Najdhefer I, Kapidžić A. Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations. in Radiation Physics and Chemistry. 2024;222:111804. doi:10.1016/j.radphyschem.2024.111804 .
Najdhefer, I., Kapidžić, Ana, "Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations" in Radiation Physics and Chemistry, 222 (2024):111804, https://doi.org/10.1016/j.radphyschem.2024.111804 . .