Doping-induced phase transitions in ferroelectric BaTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>from first-principles calculations

Iwazaki, Yoshiki; Suzuki, Tohru; Mizuno, Youichi; Tsuneyuki, Shinji

doi:10.1103/physrevb.86.214103

Cited by 49 publications

(45 citation statements)

References 34 publications

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“…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]. The combination of ferroelectricity and conductivity in one material introduces unique electronic properties, opening the door to extended functionalities.…”

supporting

confidence: 69%

Electric Control of Spin Injection into a Ferroelectric Semiconductor

et al. 2015

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supporting

confidence: 69%

Electric Control of Spin Injection into a Ferroelectric Semiconductor

et al. 2015

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“…in BaTiO 3 (BTO; ∼10 21 /cm 3 ) consistent with the experimental findings. 29,30 Although in such a material an external electric field induces a flow of electric current that makes switching of the ferroelectric polarization difficult, sufficiently resistive materials may sustain the coercive voltage. For example, ferroelectric tunnel junctions are switchable despite the current flowing across them.…”

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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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“…Transition metal oxides show rich physical properties, such as electron conductivity, 1, 2 ionic conductivity, 4 optical emission, 3 ferroelectricity, 5 and superconductivity. 6 These interesting physical properties are greatly modified by defect incorporation; therefore, deep understanding of the defect is strongly desired for the further improvement of the material properties.…”

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confidence: 99%

Diversity of hydrogen configuration and its roles in SrTiO3−δ

2014

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As a source of carrier electron, various configurations of hydrogen in SrTiO3 are searched by using first-principles calculations. The most stable form of hydrogen is found to be H−, where doubly charged oxygen vacancy $V_{\rm O}^{2+}$VO2+ changes into singly charged ${\rm H}_{\rm O}^+$HO+. Most importantly, an additional H− is found to be weakly trapped by ${\rm H}_{\rm O}^+$HO+, which completely neutralizes carrier electrons by forming ${\rm (2H)}_{\rm O}^0$(2H)O0. These unexpected behaviors of hydrogen, which can explain reported experimental results, expand the role of the hydrogen in carrier-control technology in transition-metal oxides.

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Doping-induced phase transitions in ferroelectric BaTiO3from first-principles calculations

Cited by 49 publications

References 34 publications

Electric Control of Spin Injection into a Ferroelectric Semiconductor

Electric Control of Spin Injection into a Ferroelectric Semiconductor

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

Diversity of hydrogen configuration and its roles in SrTiO3−δ

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