Yongjin Shin

Metastable polar order and phase competition in Carpy-Galy LaTaO4

Yongjin Shin

Carpy-Galy LaTaO4 undergoes a structural sequence linking the antipolar monoclinic P21/c ground state and the polar orthorhombic Cmc21 phase through an incommensurately modulated regime. First-principles calculations identify a metastable polar monoclinic P21 phase as a commensurate intermediate in the phase-transition landscape. As …

Role of Hydrogen Bridging Bonds in the Shear Thickening and Jamming of Dense Suspensions

Hojin Kim, S. Livermore, Yongjin Shin, Heinrich M. Jaeger

Strong shear thickening and jamming in dense suspensions are driven by friction as particles are sheared into contact. Control over these frictional interactions can be achieved via particle shape and roughness, and also via the particles' surface chemistry and interactions with the …

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Engineering Intermediate Phases in Topotactic Phase Transitions of Cobaltite Perovskites

Yunji Han, Yongjin Shin, Giulia Galli

Abstract Topotactic phase transitions in perovskite cobaltites (R1–xAxCoO3−δ; R = rare earth, A = alkaline-earth ion) play a key role in the operation of neuromorphic devices, where oxygen vacancy concentration (δ) modulates resistive switching. However, the emergence of an insulating intermediate Grenier …

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The Role of Hydrogen Bridging Bonds in the Shear-Thickening and Jamming of Dense Suspensions

Hojin Kim, S. Livermore, Yongjin Shin, Heinrich M. Jaeger

Strong shear thickening and jamming in dense suspensions are driven by friction as particles are sheared into contact. Control over these frictional interactions can be achieved via particle shape and roughness, and also via the particles' surface chemistry and interactions with the …

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A-Cation-Dependent Structure–Optical Property Relationships of Halide Perovskite Heterostructures with Complex Interfaces

Donghoon Shin, Yongjin Shin, David D. Xu, M. Iqbal Bakti Utama et autres

Halide perovskite heterostructures offer promising interfacial interactions for energy conversion, yet challenges in synthesizing structurally well-defined systems limit detailed investigations into structure-property relationships. Here, we report the synthesis of compositionally controlled 3D/3D and 3D/2D halide perovskite heterostructures using evaporation crystallization-polymer pen lithography …

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Role of Hidden Grenier Phases in Topotactic Phase Transitions in La1–xSrxCoO3−δ

Yongjin Shin, Jierui Liang, Guichuan Yu, Chris Leighton et autres

The perovskite cobaltites La 1– x Sr x CoO 3−δ have been proposed as promising candidates for neuromorphic devices, since in this class of materials a topotactically driven metal–insulator transition (MIT) can be triggered by a moderate applied voltage. The control and …

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Modeling carrier trapping at semiconductor/dielectric interfaces based on first-principles calculations of nonradiative capture

Yongjin Shin, Mark E. Turiansky, Darshana Wickramaratne, Byounghak Lee et autres

We demonstrate a quantitative framework to evaluate a nonradiative capture process with multiphonon emission in a semiconductor/dielectric heterostructure, mediated by a tunneling process. In addition to evanescent tunneling decay, the presence of an internal electric field modifies the relative energy depth of …

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Informatics-Based Learning of Oxygen Vacancy Ordering Principles in Oxygen-Deficient Perovskites

Yongjin Shin, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed in previously known compounds, we explore the ordering principles …

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Informatics-based learning of oxygen vacancy ordering principles in oxygen-deficient perovskites

Yongjin Shin, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed in previously known compounds, we explore the ordering principles …

Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure

Yongjin Shin, Giulia Galli

Abstract Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that R1/3A2/3FeO2.67 solids (where R is a rare-earth ion and A an alkaline-earth cation) exhibit polar …

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CCDC 2282636: Experimental Crystal Structure Determination

Zhifei Wang Yan, Kristopher G. Reynolds, Rui Sun, Yongjin Shin et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

CCDC 2282635: Experimental Crystal Structure Determination

Zhifei Wang Yan, Kristopher G. Reynolds, Rui Sun, Yongjin Shin et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …