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RESEARCH PAPER · Journal of Applied Physics · 2015

First-principles study on phase transition and ferroelectricity in lithium niobate and tantalate

Kazuaki Toyoura, Masataka Ohta, Atsutomo Nakamura, Katsuyuki Matsunaga

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First-principles study on phase transition and ferroelectricity in lithium niobate and tantalateOriginalLiTaO3 phonon dispersion and ferroelectric transition calculated from first principles31Electronic Structure, Plane Acoustic Velocities and Refractive Properties of LiNbO$lt;inf$gt;3$lt;/inf$gt; and LiTaO$lt;inf$gt;3$lt;/inf$gt;2Electronic Structure, Plane Acoustic Velocity and Refractive Property of LiNbO3 and LiTaO30Thermal Expansion Behaviors of CdGeAs$lt;inf$gt;2$lt;/inf$gt; Crystal0Relationship between the structure and optical properties of lithium tantalate at the zero-birefringence point17Dynamics of photo-induced changes in the elastic characteristics of lithium niobate crystals doped with Jahn–Teller Fe2+ ions3Contribution from structural Jahn–Teller ions to the elastic and ferroelectric properties of lithium niobate and lithium tantalate6Coupled Lattice Polarization and Ferromagnetism in Multiferroic NiTiO3 Thin Films29Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study62Effect of Nanoscale Defects on the Physical Properties of Lithium Niobate and Lithium Tantalate Crystals1Synchrotron-radiation X-ray diffraction evidence of the emergence of ferroelectricity in LiTaO3 by ordering of a disordered Li ion in the polar direction8Study of materials structure physics of isomorphic LiNbO 3 and LiTaO 3 ferroelectrics by synchrotron radiation X-ray diffraction11First-principles study on the structural, elastic, electronic and optical properties of LiNbO398Effect of the oxygen vacancy on the ferroelectricity of 90° domain wall structure in PbTiO3: A density functional theory study29Effect of external pressure on the structural stability, electronic structure, band gap engineering and optical properties of LiNbO3: An ab-initio calculation73Bidomain ferroelectric crystals: properties and prospects of application8Lithium Niobate Single Crystals and Powders Reviewed—Part I61Distortion of the Local Atomic Structure of Nb5+ and Fe2+ Ions in Fe:LiNbO3 Crystals1Microscopic mechanisms behind hyperferroelectricity18Polarization-Resolved Extreme Ultraviolet Second Harmonic Generation from LiNbO$_3$2Unveiling the Defect Structure of Lithium Niobate with Nuclear Methods13Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment4DFT based studies on the structural, electronic and optical properties of LiNbO 3 using some hybrid techniques8Polarization-Resolved Extreme-Ultraviolet Second-Harmonic Generation from LiNbO326Bidomain Ferroelectric Crystals: Properties and Prospects of Application21Targeted Changes in the Optical, Electronic, and Elastic Characteristics of Undoped and Doped Crystals of Lithium Niobate1Chemical design of a new displacive-type ferroelectric20Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential9Effects of uniaxial strain on structural, electronic, and optical properties of LiNbO3: Ab-initio calculations7Topochemical Synthesis of LiCoF3 with a High-Temperature LiNbO3-Type Structure1Effect of biaxial strain on structural, electronic, optical and thermoelectric properties of LiNbO3: Ab-initio calculations12Molecular dynamics simulation of seeded crystal growth in glass9Origins of THz Modes and Their IR Intensities in LiNbO316Strain engineering for tuning the electronic and optical properties of lithium niobate for optoelectronic applications9The joint impact of crystal-cell thickness and biaxial ([110]) strain on the ferroelectricity of KNbO 3 in bulk/thin-film form1Strain tunability of the properties of Fe-doped lithium niobate for optoelectronic applications: Theoretical insights2Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment12Modulating opto‐electronic and magnetic responses of Mo‐ and Zn ‐adsorbed LiNbO3 (1 1 1) surface for advanced energy harvesting applications: A comprehensive study4Linear electro-optic effect in trigonal LiNbO3 : A first-principles study11Analysis of Media Content Recommendation in the New Media Era Considering Scenario Clustering Algorithm1Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides4Prediction of First-Order Phase Transition with Electron–Phonon Interaction2Nanoscopic Characterization and Mechanism Analysis of LiTaO3/Si Interfaces Prepared by Mo/Au Nanoadhesive Layers for Applications in LiTaO3-Based Devices2Room-temperature bonding of lithium niobate on single crystal diamond wafer4Dependence of structural, electrical, electronic and optical properties of lithium niobate on the types of pseudopotentials and exchange–correlation functionals: A DFT investigation7Materials and underlying principles in vat photopolymerization-based additive manufacturing of electronic ceramics16Enhanced piezoelectric response in V-doped LiNbO3 films3WSe 2 pn Homojunction Photodetector Engineered by In Situ Ferroelectric Doping21Phenomenological theory with nonlocal electrostatics for non-Ising polarization switching and domain walls in LiNbO 3 and LiTaO 30Brillouin scattering measurement of the complete set of independent acoustic constants and refractive indices of trigonal LiNbO3 and LiTaO3 monocrystals0Doped LiNbO3:Me (Me = V, Zn, Ti, Zr, Al, Cr, Co, Mo, Fe, Y, Ta) piezoelectric films for ultrasonic transducers1Robust neuromorphic memristors with reconfigurable light-electric control ferroelectric polarization based on epitaxial LiNbO3 films2Strain engineering of functional properties: a first-principles study on pressure as a gateway for phase transition in LiTaO 30Lattice engineering of LiNb1-xTaxO₃ solid solutions: Comprehensive exploration of the structural, electronic, optical, piezoelectric, and mechanical properties0Why tantalum supercharges (oxy)halide electrolytes?0

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  1. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles

    physica status solidi (b) · 2015-12-03

    Michael Friedrich, Arno Schindlmayr, W. G. Schmidt, Simone Sanna

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  2. Electronic Structure, Plane Acoustic Velocities and Refractive Properties of LiNbO$lt;inf$gt;3$lt;/inf$gt; and LiTaO$lt;inf$gt;3$lt;/inf$gt;

    Journal of Inorganic Materials · 2016-01-01

    Shao Dong-Yuan, Cheng Nan-pu, Jingjing Chen, Xiao Li, Zhiqian Chen, Chunmei Li, HUI Qun

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  3. Electronic Structure, Plane Acoustic Velocity and Refractive Property of LiNbO3 and LiTaO3

    Unknown journal · 2016-01-01

    Shao Dong-Yuan, Cheng Nan-pu, Jingjing Chen, Xiao Li, Zhiqian Chen, Chunmei Li, Qun Hui

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  4. Thermal Expansion Behaviors of CdGeAs$lt;inf$gt;2$lt;/inf$gt; Crystal

    Journal of Inorganic Materials · 2016-01-01

    Zhen Zhen, Zhao Bei-jun, Zhu Shi-fu, HE Zhi-yu, Baojun Chen, Huang Wei, PU Yun-Xiao, ZHONG Yi-Kai

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  5. Relationship between the structure and optical properties of lithium tantalate at the zero-birefringence point

    Journal of Applied Physics · 2017-01-10

    Steven Huband, Dean Samuel Keeble, Nan Zhang, A. Michael Glazer, Ausrine Bartasyte, Pamela A. Thomas

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  6. Dynamics of photo-induced changes in the elastic characteristics of lithium niobate crystals doped with Jahn–Teller Fe2+ ions

    Physics of the Solid State · 2017-02-01

    Голенищев-Кутузов Александр Вадимович, Голенищев-Кутузов Вадим Алексеевич, R. I. Kalimullin, Anton V. Semennikov

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  7. Contribution from structural Jahn–Teller ions to the elastic and ferroelectric properties of lithium niobate and lithium tantalate

    Bulletin of the Russian Academy of Sciences Physics · 2017-03-01

    Голенищев-Кутузов Александр Вадимович, Голенищев-Кутузов Вадим Алексеевич, R. I. Kalimullin, Anton V. Semennikov

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  8. Coupled Lattice Polarization and Ferromagnetism in Multiferroic NiTiO3 Thin Films

    ACS Applied Materials & Interfaces · 2017-06-09

    Tamás Róbert Varga, Timothy C. Droubay, Libor Kovařík, Manjula I. Nandasiri, Vaithiyalingam S. Shutthanandan, Dehong Hu, Bumsoo Kim, Seokwoo Jeon, Seungbum Hong, Yulan Li, Scott A. Chambers

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  9. Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

    International Journal of Modern Physics B · 2018-04-20

    Muhammad Arshad Javid, Zafar Ullah Khan, Zahid Mehmood, Azeem Ghulam Nabi, Fayyaz Hussain, Muhammad Imran, Muhammad Nadeem, Naeem Anjum

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  10. Effect of Nanoscale Defects on the Physical Properties of Lithium Niobate and Lithium Tantalate Crystals

    Bulletin of the Russian Academy of Sciences Physics · 2018-05-01

    Голенищев-Кутузов Александр Вадимович, Голенищев-Кутузов Вадим Алексеевич, R. I. Kalimullin, Anton V. Semennikov

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  11. Synchrotron-radiation X-ray diffraction evidence of the emergence of ferroelectricity in LiTaO3 by ordering of a disordered Li ion in the polar direction

    Applied Physics Express · 2018-06-07

    Zhigang Zhang, Tomohiro Abe, Chikako Moriyoshi, Hiroshi Tanaka, Yoshihiro Kuroiwa

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  12. Study of materials structure physics of isomorphic LiNbO 3 and LiTaO 3 ferroelectrics by synchrotron radiation X-ray diffraction

    Japanese Journal of Applied Physics · 2018-08-30

    Zhigang Zhang, Tomohiro Abe, Chikako Moriyoshi, Hiroshi Tanaka, Yoshihiro Kuroiwa

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  13. First-principles study on the structural, elastic, electronic and optical properties of LiNbO3

    Heliyon · 2019-04-01

    Md. Moazzem Hossain

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  14. Effect of the oxygen vacancy on the ferroelectricity of 90° domain wall structure in PbTiO3: A density functional theory study

    Journal of Applied Physics · 2019-11-06

    Xiaoyuan Wang, Tao Xu, Fuzhen Xuan, Chang Chen, Takahiro Shimada, Takayuki Kitamura

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  15. Effect of external pressure on the structural stability, electronic structure, band gap engineering and optical properties of LiNbO3: An ab-initio calculation

    Materials Today Communications · 2020-01-14

    S.S.A. Gillani, Riaz Ahmad, I. Zeba, Islah-u-din, M. Shakil‎, Muhammad Rizwan, Muhammad Rafique, Muhammad Sarfraz, S.S. Hassan

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  16. Bidomain ferroelectric crystals: properties and prospects of application

    Izvestiya Vysshikh Uchebnykh Zavedenii Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering · 2020-06-10

    Ilya V. Kubasov, A. M. Kislyuk, Andrei V. Turutin, Mikhail D. Malinkovich, Yu. N. Parkhomenko

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  17. Lithium Niobate Single Crystals and Powders Reviewed—Part I

    Crystals · 2020-10-27

    Oswaldo Sánchez‐Dena, Cesar David Fierro-Ruiz, Sergio David Villalobos-Mendoza, Diana María Carrillo Flores, José Trinidad Elizalde Galindo, Rurik Farías

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  18. Distortion of the Local Atomic Structure of Nb5+ and Fe2+ Ions in Fe:LiNbO3 Crystals

    Bulletin of the Russian Academy of Sciences Physics · 2020-12-01

    Голенищев-Кутузов Вадим Алексеевич, Голенищев-Кутузов Александр Вадимович, R. I. Kalimullin, Anton V. Semennikov, В. А. Уланов

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  19. Microscopic mechanisms behind hyperferroelectricity

    Physical review. B./Physical review. B · 2021-01-26

    Mohamed Khedidji, Danila Amoroso, Hania Djani

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  20. Polarization-Resolved Extreme Ultraviolet Second Harmonic Generation from LiNbO$_3$

    PubMed · 2021-04-03

    Can Berk Uzundal, Sasawat Jamnuch, Emma Berger, Clarisse Woodahl, Paul Manset, Yasuyuki Hirata, Toshihide Sumi, Angelique Amado, H. Akai, Yuya Kubota, Shigeki Owada, Kensuke Tono, Makina Yabashi, J. W. Freeland, Craig P. Schwartz, Walter S. Drisdell, Iwao Matsuda, Tod A. Pascal, Alfred Zong, Michael Werner Zürch

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  21. Unveiling the Defect Structure of Lithium Niobate with Nuclear Methods

    Crystals · 2021-05-02

    A. Kling, José G. Marques

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  22. Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

    Symmetry · 2021-09-07

    Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi

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  23. DFT based studies on the structural, electronic and optical properties of LiNbO 3 using some hybrid techniques

    Physica Scripta · 2021-11-05

    Jayanta Kumar Kar, Neerja S. Dharmale, Saurabh Chaudhury

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  24. Polarization-Resolved Extreme-Ultraviolet Second-Harmonic Generation from LiNbO3

    Physical Review Letters · 2021-11-30

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  25. Bidomain Ferroelectric Crystals: Properties and Prospects of Application

    Russian Microelectronics · 2021-12-01

    Ilya V. Kubasov, A. M. Kislyuk, Andrei V. Turutin, Mikhail D. Malinkovich, Yu. N. Parkhomenko

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  26. Targeted Changes in the Optical, Electronic, and Elastic Characteristics of Undoped and Doped Crystals of Lithium Niobate

    Bulletin of the Russian Academy of Sciences Physics · 2021-12-01

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  27. Chemical design of a new displacive-type ferroelectric

    Dalton Transactions · 2022-01-01

    Mitsuru Itoh, Yosuke Hamasaki, Hiroshi Takashima, Rie Yokoi, Ayako Taguchi, Hiroki Moriwake

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  28. Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

    Computational Materials Science · 2022-02-28

    Wei Sun, Keith Veenhuizen, Jacob Marsh, Volkmar Dierolf, Himanshu Jain

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  29. Effects of uniaxial strain on structural, electronic, and optical properties of LiNbO3: Ab-initio calculations

    Computational Condensed Matter · 2022-05-19

    I. Ait Brahim, Naoual Bekkioui, M. Tahiri, Hamid Ez-zahraouy A

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  30. Topochemical Synthesis of LiCoF3 with a High-Temperature LiNbO3-Type Structure

    Inorganic Chemistry · 2022-07-21

    Yumi Matsuo, Yuko Matsukawa, Masahiro Kitakado, George Hasegawa, Suguru Yoshida, Ryoto Kubonaka, Yuya Yoshida, Tatsushi Kawasaki, Eiichi Kobayashi, Chikako Moriyoshi, Saneyuki Ohno, Koji Fujita, Katsuro Hayashi, Hirofumi Akamatsu

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  31. Effect of biaxial strain on structural, electronic, optical and thermoelectric properties of LiNbO3: Ab-initio calculations

    Chemical Physics Letters · 2022-08-02

    I. Ait Brahim, Naoual Bekkioui, M. Tahiri, Hamid Ez-zahraouy A

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  32. Molecular dynamics simulation of seeded crystal growth in glass

    Journal of Non-Crystalline Solids X · 2022-08-17

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  33. Origins of THz Modes and Their IR Intensities in LiNbO3

    The Journal of Physical Chemistry C · 2022-08-30

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  34. Strain engineering for tuning the electronic and optical properties of lithium niobate for optoelectronic applications

    Solid State Communications · 2023-01-10

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  35. The joint impact of crystal-cell thickness and biaxial ([110]) strain on the ferroelectricity of KNbO 3 in bulk/thin-film form

    Materials Science in Semiconductor Processing · 2023-02-17

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  36. Strain tunability of the properties of Fe-doped lithium niobate for optoelectronic applications: Theoretical insights

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  37. Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

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  38. Modulating opto‐electronic and magnetic responses of Mo‐ and Zn ‐adsorbed LiNbO3 (1 1 1) surface for advanced energy harvesting applications: A comprehensive study

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  39. Linear electro-optic effect in trigonal LiNbO3 : A first-principles study

    Physical Review Materials · 2024-02-28

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  40. Analysis of Media Content Recommendation in the New Media Era Considering Scenario Clustering Algorithm

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  41. Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides

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  42. Prediction of First-Order Phase Transition with Electron–Phonon Interaction

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  43. Nanoscopic Characterization and Mechanism Analysis of LiTaO3/Si Interfaces Prepared by Mo/Au Nanoadhesive Layers for Applications in LiTaO3-Based Devices

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  44. Room-temperature bonding of lithium niobate on single crystal diamond wafer

    Vacuum · 2024-12-28

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  45. Dependence of structural, electrical, electronic and optical properties of lithium niobate on the types of pseudopotentials and exchange–correlation functionals: A DFT investigation

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  46. Materials and underlying principles in vat photopolymerization-based additive manufacturing of electronic ceramics

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  47. Enhanced piezoelectric response in V-doped LiNbO3 films

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  48. WSe 2 pn Homojunction Photodetector Engineered by In Situ Ferroelectric Doping

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  49. Phenomenological theory with nonlocal electrostatics for non-Ising polarization switching and domain walls in LiNbO 3 and LiTaO 3

    Physical review. B./Physical review. B · 2025-11-24

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  50. Brillouin scattering measurement of the complete set of independent acoustic constants and refractive indices of trigonal LiNbO3 and LiTaO3 monocrystals

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