Sr-induced dipole scatter in 
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: Insights from a transferable-bond valence-based interatomic potential

Wexler, Robert B.; Qi, Yubo; Rappe, Andrew M.

doi:10.1103/physrevb.100.174109

Cited by 19 publications

(7 citation statements)

References 90 publications

(99 reference statements)

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“…MD simulations of SrTiO 3 were performed using a bond-valence-based atomistic potential parameterized from first-principles calculations 34,45 . This force field was able to reproduce both composition-and temperature-driven phase transitions of the Ba x Sr 1−x TiO 3 solid solution 46 and has been successfully used to describe the THz-driven transient ferroelectric phase in SrTiO 3 47 . In order to model SrTiO 3 thin films without periodicity in the direction perpendicular to the surface, we constructed a supercell containing a SrTiO 3 slab of 90,000 atoms (30 × 20 × 30 cells) adjacent to a vacuum region.…”

Section: Discussionmentioning

confidence: 99%

Strain-induced room-temperature ferroelectricity in SrTiO3 membranes

et al. 2020

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Advances in complex oxide heteroepitaxy have highlighted the enormous potential of utilizing strain engineering via lattice mismatch to control ferroelectricity in thin-film heterostructures. This approach, however, lacks the ability to produce large and continuously variable strain states, thus limiting the potential for designing and tuning the desired properties of ferroelectric films. Here, we observe and explore dynamic strain-induced ferroelectricity in SrTiO 3 by laminating freestanding oxide films onto a stretchable polymer substrate. Using a combination of scanning probe microscopy, optical second harmonic generation measurements, and atomistic modeling, we demonstrate robust room-temperature ferroelectricity in SrTiO 3 with 2.0% uniaxial tensile strain, corroborated by the notable features of 180°ferroelectric domains and an extrapolated transition temperature of 400 K. Our work reveals the enormous potential of employing oxide membranes to create and enhance ferroelectricity in environmentally benign lead-free oxides, which hold great promise for applications ranging from non-volatile memories and microwave electronics.

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Section: Discussionmentioning

confidence: 99%

Strain-induced room-temperature ferroelectricity in SrTiO3 membranes

et al. 2020

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“…The lack of diversity in the training data can significantly limit the predictive power of such models, especially when they are extrapolated to higher-component (e.g., quaternary, quinary, etc − ) metal-oxide chemical spaces.…”

Section: Introductionmentioning

confidence: 99%

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

et al. 2021

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The control of oxygen vacancy (V O ) formation is critical to advancing multiple metal-oxide-perovskite-based technologies. We report the construction of a compact linear model for the neutral V O formation energy in ABO 3 perovskites that reproduces, with reasonable fidelity, Hubbard-U-corrected density functional theory calculations based on the state-of-the-art, strongly constrained and appropriately normed exchange-correlation functional. We obtain a mean absolute error of 0.45 eV for perovskites stable at 298 K, an accuracy that holds across a large, electronically diverse set of ABO 3 perovskites. Our model considers perovskites containing alkaline-earth metals (Ca, Sr, and Ba) and lanthanides (La and Ce) on the A-site and 3d transition metals (Ti, V, Cr, Mn, Fe, Co, and Ni) on the B-site in six different crystal systems (cubic, tetragonal, orthorhombic, hexagonal, rhombohedral, and monoclinic) common to perovskites. Physically intuitive metrics easily extracted from existing experimental thermochemical data or via inexpensive quantum mechanical calculations, including crystal bond dissociation energies and (solid phase) reduction potentials, are key components of the model. Beyond validation of the model against known experimental trends in materials used in solid oxide fuel cells, the model yields new candidate perovskites not contained in our training data set, such as (Bi,Y)(Fe,Co)O 3 , which we predict may have favorable thermochemical water-splitting properties. The confluence of sufficient accuracy, efficiency, and interpretability afforded by our model not only facilitates high-throughput computational screening for any application that requires the precise control of V O concentrations but also provides a clear picture of the dominant physics governing V O formation in metaloxide perovskites.

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“…Compared with classical simulation results, the DP+QTB show several qualitative improvement. First, zero-point expansion of the SrTiO 3 is observed, which compensates the underestimation of lattice constants in most classical calculations [24]. Second, the tetragonalto-cubic phase transition temperature of SrTiO 3 , which is vastly overestimated in classical simulations, is now much closer to the real transition temperature.…”

Section: Introductionmentioning

confidence: 84%

Large-scale Atomistic Simulation of Quantum Effects in SrTiO$_3$ from First Principles

H¹,

He²,

Lu³

et al. 2022

Preprint

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Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal and quantum paraelectricity that are closely related to zero-point fluctuations. However, realizing atomistic simulations for realistic materials with a fully quantum-mechanical description remains a great challenge. Here, we propose a first-principle strategy for large scale Molecular Dynamics simulation, where high accuracy force field obtained by Deep-Potential (DP) is combined with Quantum Thermal Bath (QTB) method to account for quantum effects. We demonstrate the power of this DP+QTB method using the archetypal example SrTiO3, which exhibits several phenomena induced by quantum fluctuations, such as the suppressed structure phase transition temperature, the quantum paraelectric ground state at low temperature and the quantum critical behavior 1/T 2 law of dielectric constant. Our DP+QTB strategy is efficient in simulating large scale system, and is first principle. More importantly, quantum effects of other systems could also be investigated as long as corresponding DP model is trained. This strategy would greatly enrich our vision and means to study quantum behavior of condensed matter physics.

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Sr-induced dipole scatter in BaxSr1−xTiO3 : Insights from a transferable-bond valence-based interatomic potential

Cited by 19 publications

References 90 publications

Strain-induced room-temperature ferroelectricity in SrTiO3 membranes

Strain-induced room-temperature ferroelectricity in SrTiO3 membranes

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

Large-scale Atomistic Simulation of Quantum Effects in SrTiO$_3$ from First Principles

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