FIRST PRINCIPLES STUDY OF CATIO3 CRYSTAL IN PARAELECTRIC AND FERROELECTRIC PHASES

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HASHEMI S.H.; KOMPANI A.; HOSSEINI SEYED MOHAMMAD

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Journal: Iranian Journal of Physics Research Year:2005 | Volume:5 | Issue:2 Page(s): 103-108

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Information Journal Paper

Title

FIRST PRINCIPLES STUDY OF CATIO3 CRYSTAL IN PARAELECTRIC AND FERROELECTRIC PHASES

Author(s)

HASHEMI S.H. | KOMPANI A. | HOSSEINI SEYED MOHAMMAD | Issue Writer Certificate

Keywords

FIRST-PRINCIPLESQ3

ELECTRONIC STRUCTUREQ3

CATIO3Q4

Abstract

Electronic properties of CATIO3 crystal in paraelectric and ferroelectric phases have been studied by first principles, using Hohenberg-Kohn-Sham density functional theory (DFT). In paraelectric phase the results show an indirect band gap of about 2eV at Γ-R direction in the Brilluoin zone and a strong hybridization between Ti-3d and O-2P orbital. In ferroelectric phase a direct band gap of about 1eV is seen at Γ point. Up to our knowledge no data has been reported on the ferroelectric phase so far, therefore our results might be useful for the future works.

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APA: Copy

HASHEMI, S.H., KOMPANI, A., & HOSSEINI, SEYED MOHAMMAD. (2005). FIRST PRINCIPLES STUDY OF CATIO3 CRYSTAL IN PARAELECTRIC AND FERROELECTRIC PHASES. IRANIAN JOURNAL OF PHYSICS RESEARCH, 5(2), 103-108. SID. https://sid.ir/paper/2023/en

Vancouver: Copy

HASHEMI S.H., KOMPANI A., HOSSEINI SEYED MOHAMMAD. FIRST PRINCIPLES STUDY OF CATIO3 CRYSTAL IN PARAELECTRIC AND FERROELECTRIC PHASES. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2005;5(2):103-108. Available from: https://sid.ir/paper/2023/en

IEEE: Copy

S.H. HASHEMI, A. KOMPANI, and SEYED MOHAMMAD HOSSEINI, “FIRST PRINCIPLES STUDY OF CATIO3 CRYSTAL IN PARAELECTRIC AND FERROELECTRIC PHASES,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 5, no. 2, pp. 103–108, 2005, [Online]. Available: https://sid.ir/paper/2023/en

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