Doping and temperature-dependent optical properties of oxygen-reduced<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>BaTiO</mml:mtext></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mo>−</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>

Hwang, Jungseek; Kolodiazhnyi, Taras; Yang, Jerry Zhijian; Couillard, Martin

doi:10.1103/physrevb.82.214109

Cited by 56 publications

(56 citation statements)

References 64 publications

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“…The black data points in Figure 7 show how the force constant of the ferroelectric mode of BaTiO 3 evolves with electron doping. Consistent with previous studies, [121][122][123] even a small amount of doping (between 0.05 and 0.10 electrons/f.u.) suppresses the ferroelectric instability, i.e.…”

Section: Doping Dependence Of Polar Instabilitiessupporting

confidence: 92%

‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials

2016

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The recent observation of a ferroelectric-like structural transition in metallic LiOsO3 has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the long-range electrostatic forces that favor a polar structure with a dipole moment in every unit cell. In this work, we question whether long-range electrostatic forces are always the most important ingredient in driving polar distortions. We use crystal chemical models, in combination with first-principles Density Functional Theory calculations, to explore the mechanisms of inversion-symmetry breaking in LiOsO3 and both insulating and electron-doped ATiO3 perovskites, A = Ba, Sr, Ca. Although electrostatic forces do play a significant role in driving the polar instability of BaTiO3 (which is suppressed under electron doping), the polar phases of CaTiO3 and LiOsO3 emerge through a mechanism driven by local bonding preferences and this mechanism is 'resistant' to the presence of charge carriers. Hence, our results suggest that there is no fundamental incompatibility between metallicity and polar distortions. We use the insights gained from our calculations to suggest design principles for new polar metals and promising avenues for further research.

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Section: Doping Dependence Of Polar Instabilitiessupporting

confidence: 92%

‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials

2016

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“…While ferroelectric materials used in FTJs are normally considered as insulators, previous studies have found that ferroelectricity persists even in moderately electron-doped (i.e., metallic, or nearly so) BaTiO 3 [24,25]. These results were corroborated by theoretical studies showing that ferroelectric displacements in BaTiO 3 persist up to a doping level of about 0.1e per unit cell (∼10 21 =cm 3 ) [26,27].…”

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confidence: 77%

Electric Control of Spin Injection into a Ferroelectric Semiconductor

et al. 2015

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“…For example, experiments have found that the ferroelectric phase persists deeply into the metallic phase of oxygen reduced BaTiO 3−δ . 27,28 Theoretical studies have demonstrated that ferroelectric displacements persist up to the doping level of about 0.1 e per unit cell (u.c.) in BaTiO 3 (BTO; ∼10 21 /cm 3 ) consistent with the experimental findings.…”

Section: Introductionmentioning

confidence: 99%

Polarization-controlled Ohmic to Schottky transition at a metal/ferroelectric interface

et al. 2013

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and Tsymbal, Evgeny Y., "Polarization-controlled Ohmic to Schottky transition at a metal/ ferroelectric interface" (2013 Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO 3 (n-BTO). The coexistence of a ferroelectric phase and conductivity opens the door to new functionalities that may provide a unique route for novel device applications. Using first-principles methods and electrostatic modeling, we explore the effect that the switchable polarization of n-BTO has on the electronic properties of the SrRuO 3 /n-BTO (001) interface. Ferroelectric polarization controls the accumulation or depletion of electron charge at the interface, and the associated bending of the n-BTO conduction band determines the transport regime across the interface. The interface exhibits a Schottky tunnel barrier for one polarization orientation, whereas an Ohmic contact is present for the opposite polarization orientation, leading to a large change in interface resistance associated with polarization reversal. Our calculations reveal a five orders of magnitude change in the interface resistance because of polarization switching.

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Doping and temperature-dependent optical properties of oxygen-reducedBaTiO3−δ

Cited by 56 publications

References 64 publications

‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials

‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials

Electric Control of Spin Injection into a Ferroelectric Semiconductor

Polarization-controlled Ohmic to Schottky transition at a metal/ferroelectric interface

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