Discovery of a magnetic conductive interface in PbZr0.2Ti0.8O3 /SrTiO3 heterostructures

Zhang, Yi; Xie, Lin; Kim, Jeongwoo; Stern, Abraham C.; Wang, Hui; Zhang, Kui; Yan, Xingxu; Li, Linze; Liu, Heng Jui; Zhao, Gejian; Chi, Hang; Gadre, Chaitanya; Lin, Qiyin; Zhou, Yue; Uher, Ctirad; Chen, Tingyong; Chu, Ying Hao; Xia, Jing; Wu, Ruqian; Pan, Xiaoqing

doi:10.1038/s41467-018-02914-9

Cited by 20 publications

(13 citation statements)

References 61 publications

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“…This charge leakage is due to the proximate effect that Ti-d states in PbTiO 3 are empty while Ti-d states in BPTO nominally have 0.5e per Ti atom. Such a charge leakage can be effectively prevented by replacing PbTiO 3 with PbTi 1Àx Zr x O 3 45 , which is supported by our calculations in Supplementary Fig. 6.…”

Section: Resultssupporting

confidence: 78%

Design of a multifunctional polar metal via first-principles high-throughput structure screening

Fang

Chen

2020

Commun Mater

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Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput structure screening to predict a new polar metal in bulk and thin film forms. After screening more than 1000 different crystal structures, we find that ordered BiPbTi 2 O 6 can crystallize in three polar and metallic structures, which can be transformed between via pressure or strain. In a heterostructure of layered BiPbTi 2 O 6 and PbTiO 3 , multiple states with different relative orientations of BiPbTi 2 O 6 polar displacements, and PbTiO 3 polarization, can be stabilized. At room temperature, the interfacial coupling enables electric fields to first switch PbTiO 3 polarization and subsequently drive 180°change of BiPbTi 2 O 6 polar displacements. At low temperatures, the heterostructure provides a tunable tunnelling barrier and might be used in multi-state memory devices.

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Section: Resultssupporting

confidence: 78%

Design of a multifunctional polar metal via first-principles high-throughput structure screening

Fang

Chen

2020

Commun Mater

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“…In contrast, the magnetization of NS103 weakens through a negative value and then increases to zero magnetization with increasing temperature. Apparently, at low temperatures, the rise in magnetization in the M-T curve of NS103 is attributable to Nd-moments 21,32 and/or the possibility of interface magnetization due to Ti atoms in the substrate 33,34 . The negative magnetization may be attributed to the coupling between the FM of Nd and the FM- c AFM of Mn phases.…”

Section: Resultsmentioning

confidence: 99%

Strain effect on orbital and magnetic structures of Mn ions in epitaxial Nd0.35Sr0.65MnO3/SrTiO3 films using X-ray diffraction and absorption

Shao

Deshpande

Chin

et al. 2019

Sci Rep

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This study probes the temperature-dependent strain that is strongly correlated with the orbital and magnetic structures of epitaxial films of Nd0.35Sr0.65MnO3 (NSMO) that are fabricated by pulsed laser deposition with two thicknesses, 17 (NS17) and 103 nm (NS103) on SrTiO3 (STO) substrate. This investigation is probed using X-ray diffraction (XRD) and absorption-based techniques, X-ray linear dichroism (XLD) and the X-ray magnetic circular dichroism (XMCD). XRD indicates a significant shift in the (004) peak position that is associated with larger strain in NS17 relative to that of NS103 at both 30 and 300 K. Experimental and atomic multiplet simulated temperature-dependent Mn L3,2-edge XLD results reveal that the stronger strain in a thinner NS17 film causes less splitting of Mn 3d eg state at low temperature, indicating an enhancement of orbital fluctuations in the band above the Fermi level. This greater Mn 3d orbital fluctuation can be the cause of both the enhanced ferromagnetism (FM) as a result of spin moments and the reduced Néel temperature of C-type antiferromagnetism (AFM) in NS17, leading to the FM coupling of the canted-antiferromagnetism (FM-cAFM) state in NSMO/STO epitaxial films at low temperature (T = 30 K). These findings are also confirmed by Mn L3,2-edge XMCD measurements.

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“…A plane wave energy cutoff of 400 eV is used following refs. , The most common Hubbard U and Hund J values applied to the Ti 3d orbitals in previous DFT + U investigations of STO ,− were originally proposed by Pavarini et al ( U = 5 eV, J = 0.64 eV) and Solovyev et al ( U = 3.2 eV, J = 0.9 eV). Both sets of corrections were chosen on the basis of the extent of electron localization in the Ti 3d orbitals, with the former yielding full localization.…”

Section: Computational Methodologymentioning

confidence: 99%

Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations

Brown

Wang

et al. 2018

J. Phys. Chem. C

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Oxygen vacancy formation energies and migration barriers in (001) surfaces of CaTiO 3 , SrTiO 3 , and BaTiO 3 have been investigated using first principles density functional theory. The degree of distortion within the TiO 2 sublattice in the presence of defects and consequently the defect formation energies in these titanate surfaces are determined by the size of the A-site cation (Ca 2+ < Sr 2+ < Ba 2+ ). This is notably the case for CaTiO 3 , in which the presence of a vacancy defect leads to a heavily distorted local orthorhombic structure within the (001) slab depending on the defect position, despite the overall cubic symmetry of the material modelled. This effectively leads to the TiO 2 sublattice acting as a thermodynamic trap for oxygen vacancy defects in CaTiO 3 . By contrast, calculated vacancy diffusion pathways in SrTiO 3 and BaTiO 3 indicate that vacancy diffusion with these larger A-site cations is kinetically and not thermodynamically controlled.

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Discovery of a magnetic conductive interface in PbZr0.2Ti0.8O3 /SrTiO3 heterostructures

Cited by 20 publications

References 61 publications

Design of a multifunctional polar metal via first-principles high-throughput structure screening

Design of a multifunctional polar metal via first-principles high-throughput structure screening

Strain effect on orbital and magnetic structures of Mn ions in epitaxial Nd0.35Sr0.65MnO3/SrTiO3 films using X-ray diffraction and absorption

Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations

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