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RESEARCH PAPER · Physical Review B · 2015

First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskite SnTiO3 and PbTiO3

Krishna Chaitanya Pitike, William D. Parker, Lydie Louis, Serge Nakhmanson

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First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskite SnTiO3 and PbTiO3OriginalStructural, vibrational, and dielectric properties of Ruddlesden-Popper Ba2ZrO4 from first principles14Coupling of bias-induced crystallographic shear planes with charged domain walls in ferroelectric oxide thin films9Chemistry, growth kinetics, and epitaxial stabilization of Sn2+ in Sn-doped SrTiO3 using (CH3)6Sn2 tin precursor20Persistence of polar distortion with electron doping in lone-pair driven ferroelectrics64Polar instability under electrostatic doping in tetragonal SnTiO317Strain-engineering stabilization of BaTiO3 -based polar metals35Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO336Epitaxially strained SnTiO 3 at finite temperatures6Interplay between Phonons and Anisotropic Elasticity Drives Negative Thermal Expansion in PbTiO 351Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles14Tin titanate—the hunt for a new ferroelectric perovskite21Cubic and tetragonal perovskites from the random phase approximation18Investigation of phases and chemical states of tin titanate films grown by atomic layer deposition6Pushing the Limits of Metastability in Semiconducting Perovskite Oxides for Visible-Light-Driven Water Oxidation33Review on ferroelectric/polar metals91Covalency driven modulation of paramagnetism and development of lone pair ferroelectricity in multiferroic Pb3TeMn3P2O146Elastic, electronic and electrocaloric properties near room temperature in Mn -doped SnTiO3 from first-principles calculations6Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials6The Critical Role of Stereochemically Active Lone Pair in Introducing High Temperature Ferroelectricity16Synthesis and stability of Sn(II)-containing perovskites: (Ba,SnII)HfIVO3 versus (Ba,SnII)SnIVO310Ferroelectric switching in GeTe through rotation of lone-pair electrons by Electric field-driven phase transition17Very low thermal expansion materials operative over selective temperature region by tailoring the tetragonality of PbTiO 31Room temperature ferroic orders in Zr and (Zr, Ni) doped SrTiO320Circumventing thermodynamics to synthesize highly metastable perovskites: nano eggshells of SnHfO 36Structural, Electrical and Magnetic Properties of CE and Fe Doped Srtio30Structural, electrical, and magnetic properties of Ce and Fe doped SrTiO319Cooperative Pseudo Jahn Teller distortion derives phase transitions in bismuth oxide6Short-range magnetic correlation, metamagnetism, and coincident dielectric anomaly in Na5Co15.5Te6O361Multiscale electric-field imaging of polarization vortex structures in PbTiO3/SrTiO3 superlattices3Advanced first principles-based study using berry polarization and wannier formulation to explore the promising ferroelectric material SnTiO31Superstructure reflections in 40% Sn(II)-substituted BaZr0.5Ti0.5O3 perovskite modeled with a Bayesian method for crystallographic refinement1Evidenced piezoelectricity in pulsed laser deposited perovskite tin titanate on silicon substrate1The Role of Lone Pairs in Fast Oxide Ion Conduction in Rhombohedral Bi 0.8 Pr 0.2 O 1.54Tuning second-harmonic generation in Pb-based perovskite ferroelectric single crystals for field sensing1Enhanced piezoelectricity and thermal stability in BF-BT system by inducing large tetragonal distortion2Kübik Perovskit Yapıdaki PbTiO₃ Kristalin DFT ile Elektronik, Mekanik ve Optik Özelliklerinin İncelenmesi0

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  1. Structural, vibrational, and dielectric properties of Ruddlesden-Popper Ba2ZrO4 from first principles

    Physical Review B · 2015-04-13

    Lydie Louis, Serge Nakhmanson

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  2. Coupling of bias-induced crystallographic shear planes with charged domain walls in ferroelectric oxide thin films

    Physical review. B./Physical review. B · 2016-09-02

    Myung‐Geun Han, Joseph A. Garlow, Matthieu Bugnet, Simon Divilov, Matthew S. J. Marshall, Lijun Wu, Matthew Dawber, Mariví Fernández-Serra, Gianluigi A. Botton, Sang‐Wook Cheong, F. J. Walker, Charles Ahn, Yimei Zhu

    Read original paper ↗ ·

  3. Chemistry, growth kinetics, and epitaxial stabilization of Sn2+ in Sn-doped SrTiO3 using (CH3)6Sn2 tin precursor

    APL Materials · 2016-12-01

    Tianqi Wang, Krishna Chaitanya Pitike, Yakun Yuan, Serge Nakhmanson, Venkatraman Gopalan, Bharat Jalan

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  4. Persistence of polar distortion with electron doping in lone-pair driven ferroelectrics

    Physical review. B./Physical review. B · 2016-12-27

    Xu He, Kuijuan Jin

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  5. Polar instability under electrostatic doping in tetragonal SnTiO3

    Physical review. B./Physical review. B · 2017-07-20

    Chao Ma, Xu He, Kuijuan Jin

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  6. Strain-engineering stabilization of BaTiO3 -based polar metals

    Physical review. B./Physical review. B · 2018-03-01

    Chao Ma, Kuijuan Jin, Chen Ge, Guozhen Yang

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  7. Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO3

    Chemistry of Materials · 2018-11-28

    Leo Diehl, Sebastian Bette, Florian Pielnhofer, Sophia B. Betzler, Igor L. Moudrakovski, Geoffrey A. Ozin, Robert E. Dinnebier, Bettina Valeska Lotsch

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  8. Epitaxially strained SnTiO 3 at finite temperatures

    Chinese Physics B · 2018-12-01

    Dawei Wang, Laijun Liu, Jia Liu, Nan Zhang, Xiaoyong Wei

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  9. Interplay between Phonons and Anisotropic Elasticity Drives Negative Thermal Expansion in PbTiO 3

    Physical Review Letters · 2018-12-19

    Ethan T. Ritz, Nicole A. Benedek

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  10. Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

    Journal of Materials Science · 2019-02-26

    Krishna Chaitanya Pitike, Nasser Khakpash, John Mangeri, George A. Rossetti, Serge Nakhmanson

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  11. Tin titanate—the hunt for a new ferroelectric perovskite

    Reports on Progress in Physics · 2019-08-01

    J Gardner, Atul Thakre, Ashok Kumar, J F Scott

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  12. Cubic and tetragonal perovskites from the random phase approximation

    Physical Review Materials · 2019-10-02

    Fanhao Jia, Georg Kresse, Cesare Franchini, Peitao Liu, Jian Wang, Alessandro Stroppa, Wei Li Ren

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  13. Investigation of phases and chemical states of tin titanate films grown by atomic layer deposition

    Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 2019-12-20

    Hong Keun Chung, Jung Joon Pyeon, In-Hwan Baek, Ga Yeon Lee, Hansol Lee, Sung Ok Won, Jeong Hwan Han, Taek‐Mo Chung, Tae Joo Park, Seong Keun Kim

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  14. Pushing the Limits of Metastability in Semiconducting Perovskite Oxides for Visible-Light-Driven Water Oxidation

    Chemistry of Materials · 2020-03-10

    Shaun O’Donnell, Ching‐Chang Chung, Abigail Carbone, Rachel Broughton, Jacob L. Jones, Paul A. Maggard

    Read original paper ↗ ·

  15. Review on ferroelectric/polar metals

    Japanese Journal of Applied Physics · 2020-04-21

    W. X. Zhou, Ariando Ariando

    Read original paper ↗ ·

  16. Covalency driven modulation of paramagnetism and development of lone pair ferroelectricity in multiferroic Pb3TeMn3P2O14

    Physical review. B./Physical review. B · 2020-05-20

    Rafikul Ali Saha, Anita Halder, Tanusri Saha‐Dasgupta, Desheng Fu, Mitsuru Itoh, Sugata Ray

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  17. Elastic, electronic and electrocaloric properties near room temperature in Mn -doped SnTiO3 from first-principles calculations

    Ceramics International · 2020-07-08

    Mustapha Tarnaoui, Noura Zaim, M. Kerouad, A. Zaim

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  18. Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials

    APL Materials · 2021-02-01

    Florian Pielnhofer, Leo Diehl, Alberto Jiménez‐Solano, Annette Bussmann‐Holder, Johann Christian Schön, Bettina Valeska Lotsch

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  19. The Critical Role of Stereochemically Active Lone Pair in Introducing High Temperature Ferroelectricity

    Inorganic Chemistry · 2021-03-04

    Rafikul Ali Saha, Anita Halder, Desheng Fu, Mitsuru Itoh, Tanusri Saha‐Dasgupta, Sugata Ray

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  20. Synthesis and stability of Sn(II)-containing perovskites: (Ba,SnII)HfIVO3 versus (Ba,SnII)SnIVO3

    Journal of Solid State Chemistry · 2021-07-09

    Eric A. Gabilondo, Shaun O’Donnell, Rachel Broughton, Jacob L. Jones, Paul A. Maggard

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  21. Ferroelectric switching in GeTe through rotation of lone-pair electrons by Electric field-driven phase transition

    Applied Materials Today · 2021-08-05

    Kwangsik Jeong, Hyangsook Lee, Chang‐Woo Lee, Lim Hyeon Wook, Hyoungsub Kim, Eunha Lee, Mann–Ho Cho

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  22. Very low thermal expansion materials operative over selective temperature region by tailoring the tetragonality of PbTiO 3

    Materials Research Bulletin · 2021-08-05

    Shovan Dan, Soham Mukherjee, Raja Ranganathan, Chandan Mazumdar

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  23. Room temperature ferroic orders in Zr and (Zr, Ni) doped SrTiO3

    Results in Physics · 2021-10-22

    Shahran Ahmed, A. K. M. Sarwar Hossain Faysal, M. N. I. Khan, M. A. Basith, Muhammad Shahriar Bashar, Harinarayan Das, Tarique Hasan, Imtiaz Ahmed

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  24. Circumventing thermodynamics to synthesize highly metastable perovskites: nano eggshells of SnHfO 3

    Nanoscale Advances · 2022-01-01

    Eric A. Gabilondo, Ryan J. Newell, Jessica Chestnut, James Weng, Jacob L. Jones, Paul A. Maggard

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  25. Structural, Electrical and Magnetic Properties of CE and Fe Doped Srtio3

    SSRN Electronic Journal · 2022-01-01

    Tarique Hasan, Arnab Saha, M. N. I. Khan, Rimi Rashid, M. A. Basith, Muhammad Shahriar Bashar, Imtiaz Ahmed

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  26. Structural, electrical, and magnetic properties of Ce and Fe doped SrTiO3

    AIP Advances · 2022-09-01

    Tarique Hasan, Arnab Saha, M. N. I. Khan, Rimi Rashid, M. A. Basith, Muhammad Shahriar Bashar, Imtiaz Ahmed

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  27. Cooperative Pseudo Jahn Teller distortion derives phase transitions in bismuth oxide

    Materials Chemistry and Physics · 2023-02-22

    Kelvin Dsouza, Daryoosh Vashaee

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  28. Short-range magnetic correlation, metamagnetism, and coincident dielectric anomaly in Na5Co15.5Te6O36

    Physical review. B./Physical review. B · 2023-04-04

    Rafikul Ali Saha, Jhuma Sannigrahi, Ilaria Carlomagno, Som Datta Kaushik, Carlo Meneghini, Mitsuru Itoh, V. Siruguri, Sugata Ray

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  29. Multiscale electric-field imaging of polarization vortex structures in PbTiO3/SrTiO3 superlattices

    APL Materials · 2023-05-01

    Christopher Addiego, Jacob A. Zorn, Wenpei Gao, Sujit Das, Jiaqi Guo, Chengqing Qu, Liming Zhao, Lane W. Martin, R. Ramesh, Long‐Qing Chen, Xiaoqing Q. Pan

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  30. Advanced first principles-based study using berry polarization and wannier formulation to explore the promising ferroelectric material SnTiO3

    AIP conference proceedings · 2024-01-01

    Aimad Belboukhari, Mohammed Benchtia, Abderrahim Bakak, Said El-Jallal, Abdelaziz Koumina, Khaled Ait Bentaleb, D. Mezzane, Y. Gagou

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  31. Superstructure reflections in 40% Sn(II)-substituted BaZr0.5Ti0.5O3 perovskite modeled with a Bayesian method for crystallographic refinement

    Journal of Materials Science · 2024-06-20

    Rachel Broughton, Shaun O’Donnell, Eric A. Gabilondo, Ryan J. Newell, Paul A. Maggard, Jacob L. Jones

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  32. Evidenced piezoelectricity in pulsed laser deposited perovskite tin titanate on silicon substrate

    Journal of Electroceramics · 2025-05-23

    Priya Ranjan, Surajit Das, Swadesh Paul, Shubhankar Barman, Vishal Dev Ashok, Anuja Datta

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  33. The Role of Lone Pairs in Fast Oxide Ion Conduction in Rhombohedral Bi 0.8 Pr 0.2 O 1.5

    Chemistry of Materials · 2025-08-25

    Jan Jamroz, Marcin Krynski, Marcin Małys, F. Krok, Adam Kyriacou, Sabiyah J. Ahmed, Isaac Abrahams, Wojciech Wrobel

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  34. Tuning second-harmonic generation in Pb-based perovskite ferroelectric single crystals for field sensing

    Journal of Applied Physics · 2025-11-26

    Xin Zhuang, K. Yan, Bin Yan, Xiaochun Huang, W. Shuai, Jian Wei Han, Haosu Luo, Guangyou Fang

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  35. Enhanced piezoelectricity and thermal stability in BF-BT system by inducing large tetragonal distortion

    Ceramics International · 2026-05-29

    Mingyue Mo, Rui Tang, Ning Chen, Jie Xing, Zhi Tan, Jianguo Zhu

    Read original paper ↗ ·

  36. Kübik Perovskit Yapıdaki PbTiO₃ Kristalin DFT ile Elektronik, Mekanik ve Optik Özelliklerinin İncelenmesi

    Afyon Kocatepe University Journal of Sciences and Engineering · 2026-06-03

    Emrullah Taşar, Serkan Güldal

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