Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.
Ključne reči:
crystalline TiO2 / phase transitions / EV curves / DFT / ab initio
Izvor:
Journal of Innovative Materials in Extreme Conditions, 2023, 4, 1, 30-37
TY - JOUR
AU - Jovanović, Dušica
AU - Zagorac, Dejan
AU - Zarubica, Aleksandra
AU - Fonović, Matej
AU - Zagorac, Jelena B.
PY - 2023
UR - https://vinar.vin.bg.ac.rs/handle/123456789/11732
AB - Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.
T2 - Journal of Innovative Materials in Extreme Conditions
T1 - DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments
VL - 4
IS - 1
SP - 30
EP - 37
UR - https://hdl.handle.net/21.15107/rcub_vinar_11732
ER -
@article{
author = "Jovanović, Dušica and Zagorac, Dejan and Zarubica, Aleksandra and Fonović, Matej and Zagorac, Jelena B.",
year = "2023",
abstract = "Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments",
volume = "4",
number = "1",
pages = "30-37",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11732"
}
Jovanović, D., Zagorac, D., Zarubica, A., Fonović, M.,& Zagorac, J. B.. (2023). DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments. in Journal of Innovative Materials in Extreme Conditions, 4(1), 30-37.
https://hdl.handle.net/21.15107/rcub_vinar_11732
Jovanović D, Zagorac D, Zarubica A, Fonović M, Zagorac JB. DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments. in Journal of Innovative Materials in Extreme Conditions. 2023;4(1):30-37.
https://hdl.handle.net/21.15107/rcub_vinar_11732 .
Jovanović, Dušica, Zagorac, Dejan, Zarubica, Aleksandra, Fonović, Matej, Zagorac, Jelena B., "DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments" in Journal of Innovative Materials in Extreme Conditions, 4, no. 1 (2023):30-37,
https://hdl.handle.net/21.15107/rcub_vinar_11732 .
