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Thermotropic Phase Boundaries In Classic Ferroelectrics, Tom T. A. Lummen, Yijia Gu, Jianjun Wang 2019 Missouri University of Science and Technology

Thermotropic Phase Boundaries In Classic Ferroelectrics, Tom T. A. Lummen, Yijia Gu, Jianjun Wang

Yijia Gu

High-performance piezoelectrics are lead-based solid solutions that exhibit a so-called morphotropic phase boundary, which separates two competing phases as a function of chemical composition; as a consequence, an intermediate low-symmetry phase with a strong piezoelectric effect arises. In search for environmentally sustainable lead-free alternatives that exhibit analogous characteristics, we use a network of competing domains to create similar conditions across thermal inter-ferroelectric transitions in simple, lead-free ferroelectrics such as BaTiO3 and KNbO3. Here we report the experimental observation of thermotropic phase boundaries in these classic ferroelectrics, through direct imaging of low-symmetry intermediate phases that exhibit large enhancements in ...


Phenomenological Thermodynamic Potential For Catio₃ Single Crystals, Yijia Gu, Karin Rabe, Eric Bousquet, Venkatraman Gopalan, Long-Qing Chen 2019 Missouri University of Science and Technology

Phenomenological Thermodynamic Potential For Catio₃ Single Crystals, Yijia Gu, Karin Rabe, Eric Bousquet, Venkatraman Gopalan, Long-Qing Chen

Yijia Gu

The antiferrodistortive (AFD) structural transitions of calcium titanate (CaTiO3) at ambient pressure have been extensively studied during the last few years. It has been found that none of the AFD polymorphs is polar or ferroelectric. However, it was recently shown theoretically and later experimentally confirmed that a ferroelectric transition in CaTiO3 can be induced by tensile strains. The ferroelectric instability is believed to be strongly coupled to the AFD soft modes. In this paper, we present a complete thermodynamic potential for describing the coupling between the AFD and ferroelectric phase transitions. We analyzed the dependence of transition temperatures ...


Orientations Of Low-Energy Domain Walls In Perovskites With Oxygen Octahedral Tilts, Fei Xue, Yijia Gu, Linyun Liang, Yi Wang, Long-Qing Chen 2019 Missouri University of Science and Technology

Orientations Of Low-Energy Domain Walls In Perovskites With Oxygen Octahedral Tilts, Fei Xue, Yijia Gu, Linyun Liang, Yi Wang, Long-Qing Chen

Yijia Gu

Many applications of ferroic materials, such as data storage and spintronics, are achieved through the control and manipulation of their domain wall (DW) orientations and configurations. Here we propose a rotational compatibility condition to identify low-energy DWs in perovskites with oxygen octahedral tilt instability. It is derived from the strong DW energy anisotropy arising from the rigidity and corner-sharing feature of the octahedral network. We analyze quantitatively the DWs in SrTiO3 and explain successfully the unusual ferroelectric DW width and energy in BiFeO3.


Nanoscale Mechanical Switching Of Ferroelectric Polarization Via Flexoelectricity, Yijia Gu, Zijian Hong, Jason Britson, Long-Qing Chen 2019 Missouri University of Science and Technology

Nanoscale Mechanical Switching Of Ferroelectric Polarization Via Flexoelectricity, Yijia Gu, Zijian Hong, Jason Britson, Long-Qing Chen

Yijia Gu

Flexoelectric coefficient is a fourth-rank tensor arising from the coupling between strain gradient and electric polarization and thus exists in all crystals. It is generally ignored for macroscopic crystals due to its small magnitude. However, at the nanoscale, flexoelectric contributions may become significant and can potentially be utilized for device applications. Using the phase-field method, we study the mechanical switching of electric polarization in ferroelectric thin films by a strain gradient created via an atomic force microscope tip. Our simulation results show good agreement with existing experimental observations. We examine the competition between the piezoelectric and flexoelectric effects and provide ...


Monoclinic Phases Arising Across Thermal Inter-Ferroelectric Phase Transitions, Yijia Gu, Fei Xue, Shiming Lei, Tom T. A. Lummen, Jianjun Wang 2019 Missouri University of Science and Technology

Monoclinic Phases Arising Across Thermal Inter-Ferroelectric Phase Transitions, Yijia Gu, Fei Xue, Shiming Lei, Tom T. A. Lummen, Jianjun Wang

Yijia Gu

Thermotropic phase boundaries (TPBs), as thermal analogs of morphotropic phase boundaries (MPBs), are associated with the thermal inter-ferroelectric phase transitions. Similar to an MPB, a TPB exhibits a characteristically flattened energy profile which favors polarization rotation, thus giving rise to a structurally bridging low-symmetry phase. We report on the kinetic process of thermal inter-ferroelectric phase transitions in BaTiO3 and KNbO3 using the phase-field method. The domain structures are found to play key roles in stabilizing the monoclinic phase. In simple domain structures, the monoclinic phase is a transient phase and cannot be stabilized into its neighboring phase regimes ...


Flexoelectricity And Ferroelectric Domain Wall Structures: Phase-Field Modeling And Dft Calculations, Yijia Gu, Menglei Li, Anna N. Morozovska, Yi Wang, Eugene A. Eliseev 2019 Missouri University of Science and Technology

Flexoelectricity And Ferroelectric Domain Wall Structures: Phase-Field Modeling And Dft Calculations, Yijia Gu, Menglei Li, Anna N. Morozovska, Yi Wang, Eugene A. Eliseev

Yijia Gu

We show that flexoelectric effect is responsible for the non-Ising character of a 180° ferroelectric domain wall. The wall, long considered being of Ising type, contains both Bloch- and Néel-type polarization components. Using the example of classic ferroelectric BaTiO3, and by incorporating the flexoelectric effect into a phase-field model, it is demonstrated that the flexoelectric effect arising from stress inhomogeneity around the domain wall leads to the additional Bloch and Néel polarization components. The magnitudes of these additional components are two or three magnitudes smaller than the Ising component, and they are determined by the competing depolarization and flexoelectric fields ...


Large Kinetic Asymmetry In The Metal-Insulator Transition Nucleated At Localized And Extended Defects, W. Fan, Jinbo Cao, J. Seidel, Yijia Gu, J. W. Yim 2019 Missouri University of Science and Technology

Large Kinetic Asymmetry In The Metal-Insulator Transition Nucleated At Localized And Extended Defects, W. Fan, Jinbo Cao, J. Seidel, Yijia Gu, J. W. Yim

Yijia Gu

Superheating and supercooling effects are characteristic kinetic processes in first-order phase transitions, and asymmetry between them is widely observed. In materials where electronic and structural degrees of freedom are coupled, a wide, asymmetric hysteresis may occur in the transition between electronic phases. Structural defects are known to seed heterogeneous nucleation of the phase transition, hence reduce the degree of superheating and supercooling. Here we show that in the metal-insulator transition of single-crystal VO 2, a large kinetic asymmetry arises from the distinct spatial extension and distribution of two basic types of crystal defects: point defects and twin walls. Nanometer-thick twin ...


First-Principles Study Of 180⁰ Domain Walls In Batio₃: Mixed Bloch-Néel-Ising Character, Menglei Li, Yijia Gu, Yi Wang, Long-Qing Chen, Wenhui Duan 2019 Missouri University of Science and Technology

First-Principles Study Of 180⁰ Domain Walls In Batio₃: Mixed Bloch-Néel-Ising Character, Menglei Li, Yijia Gu, Yi Wang, Long-Qing Chen, Wenhui Duan

Yijia Gu

The 180⁰ ferroelectric domain walls (FDWs) have long been regarded as purely Ising type in ferroelectrics, but recent theoretical works suggested that they can also have Néel- and/or Bloch-like rotations. Using a combination of first-principles calculations with phase-field simulations, we studied the 180⁰ FDWs on different crystallographic planes in prototypical ferroelectric perovskite BaTiO3. The polarization profiles of 180 FDWs on (100) and (410) planes revealed that the (100)- and (410)-FDWs both exhibit Néel-like character besides their intrinsic Ising character, while the (410)-FDW also simultaneously shows a Bloch-like oblique of ~6 nm, as a consequence of the ...


Low-Symmetry Monoclinic Ferroelectric Phase Stabilized By Oxygen Octahedra Rotations In Strained EuXSr1-XTio₃ Thin Films, Anna N. Morozovska, Yijia Gu, Victoria V. Khist, Maya D. Glinchuk, Long-Qing Chen 2019 Missouri University of Science and Technology

Low-Symmetry Monoclinic Ferroelectric Phase Stabilized By Oxygen Octahedra Rotations In Strained EuXSr1-XTio₃ Thin Films, Anna N. Morozovska, Yijia Gu, Victoria V. Khist, Maya D. Glinchuk, Long-Qing Chen

Yijia Gu

Using Landau-Ginzburg-Devonshire theory and phase-field modeling, we explore the complex interplay between a structural order parameter (oxygen octahedron rotation) and polarization in EuxSr1-xTiO3 thin films. Under a biaxially tensile strain, a low-symmetry monoclinic phase with in-plane ferroelectric polarization is found to be stabilized by antiferrodistortive oxygen octahedra tilts. The monoclinic phase is stable over a wide temperature range. It is characterized by a large number of energetically equivalent polar and structural twin domains. This work demonstrates the development of a spontaneous polarization and piezo- and pyroelectricity in a ferroelastic twin boundary arising from flexoelectric coupling ...


Erratum: Orientations Of Low-Energy Domain Walls In Perovskites With Oxygen Octahedral Tilts (Physical Review B - Condensed Matter And Materials Physics (2014) 90 (220101)), Fei Xue, Yijia Gu, Linyun Liang, Yi Wang, Long-Qing Chen 2019 Missouri University of Science and Technology

Erratum: Orientations Of Low-Energy Domain Walls In Perovskites With Oxygen Octahedral Tilts (Physical Review B - Condensed Matter And Materials Physics (2014) 90 (220101)), Fei Xue, Yijia Gu, Linyun Liang, Yi Wang, Long-Qing Chen

Yijia Gu

In the Acknowledgment of the original article, the Award No. DMR-0820404 should be replaced by DMR-1420620.


Electric Field-Induced Tetragonal To Orthorhombic Phase Transitions In [110]C-Oriented Batio₃ Single Crystals, D. J. Franzbach, Yijia Gu, Long-Qing Chen, K. G. Webber 2019 Missouri University of Science and Technology

Electric Field-Induced Tetragonal To Orthorhombic Phase Transitions In [110]C-Oriented Batio₃ Single Crystals, D. J. Franzbach, Yijia Gu, Long-Qing Chen, K. G. Webber

Yijia Gu

Electric field-induced phase transitions in [110]c-oriented BaTiO3 single crystals were studied by macroscopic electrical measurements in the temperature range from 20 °C to 50 °C. Discontinuous, hysteretic jumps in the polarization and strain were observed, indicating a tetragonal ↔ orthorhombic phase transition. The critical electric field to induce the transition was found to shift to higher values with increasing temperature. The Landau-Devonshire theory was used to analyze the observed electric field-induced T ↔ O phase transitions.


Erratum: "Composition- And Pressure-Induced Ferroelectric To Antiferroelectric Phase Transitions In Sm-Doped Bifeo₃ System" [Appl. Phys. Lett. 106, 012903 (2015)], Fei Xue, Linyun Liang, Yijia Gu, Ichiro Takeuchi, Sergei V. Kalinin, Long-Qing Chen 2019 Missouri University of Science and Technology

Erratum: "Composition- And Pressure-Induced Ferroelectric To Antiferroelectric Phase Transitions In Sm-Doped Bifeo₃ System" [Appl. Phys. Lett. 106, 012903 (2015)], Fei Xue, Linyun Liang, Yijia Gu, Ichiro Takeuchi, Sergei V. Kalinin, Long-Qing Chen

Yijia Gu

In the acknowledgement of the original article,1 the Award No. DMR-0820404 should be replaced by DMR-1420620.


Electric-Field Induced Ferromagnetic Phase In Paraelectric Antiferromagnets, Maya D. Glinchuk, Eugene A. Eliseev, Yijia Gu, Long-Qing Chen, Venkatraman Gopalan, Anna N. Morozovska 2019 Missouri University of Science and Technology

Electric-Field Induced Ferromagnetic Phase In Paraelectric Antiferromagnets, Maya D. Glinchuk, Eugene A. Eliseev, Yijia Gu, Long-Qing Chen, Venkatraman Gopalan, Anna N. Morozovska

Yijia Gu

The phase diagram of a quantum paraelectric antiferromagnet EuTiO33 under an external electric field is calculated using Landau-Ginzburg-Devonshire theory. The application of an electric field E in the absence of strain leads to the appearance of a ferromagnetic (FM) phase due to the magnetoelectric (ME) coupling. At an electric field greater than a critical field, Ecr, the antiferromagnetic (AFM) phase disappears for all considered temperatures, and FM becomes the only stable magnetic phase. The calculated value of the critical field is close to the values reported recently by Ryan et al. [Nat. Commun. 4, 1334 (2013)10 ...


Evolution Of The Statistical Distribution In A Topological Defect Network, Fei Xue, Xueyun Wang, Ion Socolenco, Yijia Gu, LongQing Chen, Sang-Wook Cheong 2019 Missouri University of Science and Technology

Evolution Of The Statistical Distribution In A Topological Defect Network, Fei Xue, Xueyun Wang, Ion Socolenco, Yijia Gu, Longqing Chen, Sang-Wook Cheong

Yijia Gu

The complex networks of numerous topological defects in hexagonal manganites are highly relevant to vastly different phenomena from the birth of our cosmos to superfluidity transition. The topological defects in hexagonal manganites form two types of domain networks: type-I without and type-II with electric self-poling. A combined phase-field simulations and experimental study shows that the frequencies of domains with N-sides, i.e. of N-gons, in a type-I network are fitted by a lognormal distribution, whereas those in type-II display a scale-free power-law distribution with exponent ~ 2. A preferential attachment process that N-gons with a larger N have higher probability of ...


Erratum: "Impact Of Symmetry On The Ferroelectric Properties Of Catio₃ Thin Films" (Applied Physics Letters 106:162904 (2015)), Michael D. Biegalski, Liang Qiao, Yijia Gu, Apurva Mehta, Qian He 2019 Missouri University of Science and Technology

Erratum: "Impact Of Symmetry On The Ferroelectric Properties Of Catio₃ Thin Films" (Applied Physics Letters 106:162904 (2015)), Michael D. Biegalski, Liang Qiao, Yijia Gu, Apurva Mehta, Qian He

Yijia Gu

There is a typo of the space group. All the Pnmb should be Pbnm (or Pnma). So the Glazer notation should be changed to (a−a−c+) for Pbnm space group on page 4 of the article.1 We have also noticed that the thermodynamic analysis of CaTiO3 thin film is not correct.


Conductivity Of Twin-Domain-Wall/Surface Junctions In Ferroelastics: Interplay Of Deformation Potential, Octahedral Rotations, Improper Ferroelectricity, And Flexoelectric Coupling, Eugene A. Eliseev, Anna N. Morozovska, Yijia Gu, Albina Borisevich, Long-Qing Chen 2019 Missouri University of Science and Technology

Conductivity Of Twin-Domain-Wall/Surface Junctions In Ferroelastics: Interplay Of Deformation Potential, Octahedral Rotations, Improper Ferroelectricity, And Flexoelectric Coupling, Eugene A. Eliseev, Anna N. Morozovska, Yijia Gu, Albina Borisevich, Long-Qing Chen

Yijia Gu

Electronic and structural phenomena at the twin-domain-wall/surface junctions in the ferroelastic materials are analyzed. Carriers accumulation caused by the strain-induced band structure changes originated via the deformation potential mechanism, structural order parameter gradient, rotostriction, and flexoelectric coupling is explored. Approximate analytical results show that inhomogeneous elastic strains, which exist in the vicinity of the twin-domain-wall/surface junctions due to the rotostriction coupling, decrease the local band gap via the deformation potential and flexoelectric coupling mechanisms. This is the direct mechanism of the twin-wall static conductivity in ferroelastics and, by extension, in multiferroics and ferroelectrics. On the other hand, flexoelectric ...


Composition- And Pressure-Induced Ferroelectric To Antiferroelectric Phase Transitions In Sm-Doped Bifeo₃ System, Fei Xue, Linyun Liang, Yijia Gu, Ichiro Takeuchi, Sergei V. Kalinin, Long-Qing Chen 2019 Missouri University of Science and Technology

Composition- And Pressure-Induced Ferroelectric To Antiferroelectric Phase Transitions In Sm-Doped Bifeo₃ System, Fei Xue, Linyun Liang, Yijia Gu, Ichiro Takeuchi, Sergei V. Kalinin, Long-Qing Chen

Yijia Gu

A three-dimensional phenomenological model is proposed to describe both ferroelectricity and antiferroelectricity based on the Ginzburg-Landau-Devonshire theory. Its application to the multiferroic Sm-doped BiFeO3 system describes the temperature-, pressure-, and composition-induced ferroelectric to antiferroelectric phase transitions. The constructed temperature-composition and temperature-pressure phase diagrams show that compressive hydrostatic pressure and Sm doping have similar effects on the ferroelectric and antiferroelectric phase transitions. It is also indicated from the temperature-pressure phase diagram that the experimentally observed phase of BiFeO3 under the hydrostatic pressure from 3 GPa to 10 GPa is a PbZrO3-like antiferroelectric phase.


Open-Source Automated Chemical Vapor Deposition System For The Production Of Two-Dimensional Nanomaterials, Lizandra Williams-Godwin, Dale Brown, Richard Livingston, Tyler Webb, Lynn Karriem, Elton Graugnard, David Estrada 2019 Boise State University

Open-Source Automated Chemical Vapor Deposition System For The Production Of Two-Dimensional Nanomaterials, Lizandra Williams-Godwin, Dale Brown, Richard Livingston, Tyler Webb, Lynn Karriem, Elton Graugnard, David Estrada

Materials Science and Engineering Faculty Publications and Presentations

The study of two- dimensional (2D) materials is a rapidly growing area within nanomaterials research. However, the high equipment costs, which include the processing systems necessary for creating these materials, can be a barrier to entry for some researchers interested in studying these novel materials. Such process systems include those used for chemical vapor deposition, a preferred method for making these materials. To address this challenge, this article presents the first open-source design for an automated chemical vapor deposition system that can be built for less than a third of the cost for a comparable commercial system. The materials and ...


Characterization And Optimization Of Parylene-C Deposition Process Using Scs Parylene Coater, Hannah Hastings, Eric D. Johnston, Gyuseok Kim 2019 Singh Center for Nanotechnology

Characterization And Optimization Of Parylene-C Deposition Process Using Scs Parylene Coater, Hannah Hastings, Eric D. Johnston, Gyuseok Kim

Tool Data

Parylene-C has been deposited on bare Si wafers by physical vapor deposition using the SCS Coating Systems. Results show a 12 µm thick Parylene-C film with 10 g of dimer and negligible thickness variation across a wafer. We find a positive linear relationship between film thickness and mass of dimer at a range of 1 g to 18 g. However, the Al boat for dimer was burnt with 18 g of dimer, suggesting multiple depositions with 1 g to 10 g of dimer are recommended to achieve the Parylene-C film thicker than 12 µm.


Orientations Of Low-Energy Domain Walls In Perovskites With Oxygen Octahedral Tilts, Fei Xue, Yijia Gu, Linyun Liang, Yi Wang, Long-Qing Chen 2019 Missouri University of Science and Technology

Orientations Of Low-Energy Domain Walls In Perovskites With Oxygen Octahedral Tilts, Fei Xue, Yijia Gu, Linyun Liang, Yi Wang, Long-Qing Chen

Yijia Gu

Many applications of ferroic materials, such as data storage and spintronics, are achieved through the control and manipulation of their domain wall (DW) orientations and configurations. Here we propose a rotational compatibility condition to identify low-energy DWs in perovskites with oxygen octahedral tilt instability. It is derived from the strong DW energy anisotropy arising from the rigidity and corner-sharing feature of the octahedral network. We analyze quantitatively the DWs in SrTiO3 and explain successfully the unusual ferroelectric DW width and energy in BiFeO3.


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