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RESEARCH PAPER · The Journal of Physical Chemistry C · 2023

Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory

Kim Eklund, Antti J. Karttunen

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Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional TheoryOriginalBand Gap and Polarization Tuning of Ion-Doped XNbO3 (X = Li, K, Na, Ag) for Photovoltaic and Energy Storage Applications8Local and electronic structures of NaNbO 3 , AgNbO 3 , and KNbO 35Pyroelectricity in Ferroelectric PbTiO3 Enhanced by A-Site Cation Contribution and Negative Thermal Expansion7Low‐Temperature Single‐Crystal Structure and Phonon Properties of A‐Site Ordered Double Perovskite CaMnTi 2 O 62Pyroelectric properties of Pb[Zr 0.5 Ti 0.5 ]O 3 studied with a hybrid density functional method3Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations8Bond Relaxation Insight into Secondary Pyroelectric Coefficient from One- to Three-Dimensional Materials: Temperature-, Size-, and Shape Effects1Pyroelectric Properties of A-Site Ordered [K0.5Na0.5]NbO3 Perovskite Studied with Hybrid Density Functional Method1Perovskite Oxide for Photoelectrochemical Water Splitting and Purification: Polarization Field Engineering2Soft Heat Harvest: Advancing Energy Sustainability with Pyroelectric Nanogenerators in Diverse Soft Materials0Hydrothermal depolymerization of PET microplastics assisted by pyroelectric-induced polarization in BTO/TiO₂ composite1

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  1. Band Gap and Polarization Tuning of Ion-Doped XNbO3 (X = Li, K, Na, Ag) for Photovoltaic and Energy Storage Applications

    Molecules · 2024-02-26

    Iliana Naumova Apostolova, Angel Todorov Apostolov, Julia Mihailowa Wesselinowa

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  2. Local and electronic structures of NaNbO 3 , AgNbO 3 , and KNbO 3

    Japanese Journal of Applied Physics · 2024-08-23

    Yasuhiro Yoneda, T. Kobayashi, Takuya Tsuji, Daiju Matsumura, Y. Saitoh, Yuji Noguchi

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  3. Pyroelectricity in Ferroelectric PbTiO3 Enhanced by A-Site Cation Contribution and Negative Thermal Expansion

    The Journal of Physical Chemistry C · 2024-09-13

    Kim Eklund, Antti J. Karttunen

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  4. Low‐Temperature Single‐Crystal Structure and Phonon Properties of A‐Site Ordered Double Perovskite CaMnTi 2 O 6

    ChemistrySelect · 2024-10-01

    Elisabeth K. Albrecht, Tim Graubner, Sergei I. Ivlev, Eeva‐Leena Rautama, Maarit J. Karppinen, Florian Kraus, Antti J. Karttunen

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  5. Pyroelectric properties of Pb[Zr 0.5 Ti 0.5 ]O 3 studied with a hybrid density functional method

    Physical Chemistry Chemical Physics · 2025-01-01

    Kim Eklund, Antti J. Karttunen

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  6. Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations

    Journal of Chemical Theory and Computation · 2025-03-10

    Davide Mitoli, Maria Petrov, Jefferson Maul, W. Stoll, Michael T. Ruggiero, Alessandro Erba

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  7. Bond Relaxation Insight into Secondary Pyroelectric Coefficient from One- to Three-Dimensional Materials: Temperature-, Size-, and Shape Effects

    The Journal of Physical Chemistry C · 2025-04-22

    Jin Liu, Xuexian Yang, Liwen Yang, Jianwen Ding

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  8. Pyroelectric Properties of A-Site Ordered [K0.5Na0.5]NbO3 Perovskite Studied with Hybrid Density Functional Method

    The Journal of Physical Chemistry C · 2025-08-28

    Kim Eklund, Antti J. Karttunen

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  9. Perovskite Oxide for Photoelectrochemical Water Splitting and Purification: Polarization Field Engineering

    ACS Catalysis · 2025-12-31

    Wenfeng Li, Guocheng Lv, Meng Liu, Fanyue Zhao, Zetian He, Guihong Li, Wenping Wang, Daimei Chen, Libing Liao

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  10. Soft Heat Harvest: Advancing Energy Sustainability with Pyroelectric Nanogenerators in Diverse Soft Materials

    Royal Society of Chemistry eBooks · 2026-01-26

    Sujoy Kumar Ghosh, Biswajit Mahanty, Krittish Roy, Syed A. M. Tofail

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  11. Hydrothermal depolymerization of PET microplastics assisted by pyroelectric-induced polarization in BTO/TiO₂ composite

    Journal of environmental chemical engineering · 2026-04-18

    Shuling Shen, Ziwei Feng, Huixin Feng, Zijian Zhang, Tongxin Huang, Zhihong Tang, Xinjuan Liu, Jing Li, Huixin Xiu

    Read original paper ↗ ·
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