Magnetism and electronic structure of (001)- and (111)-oriented LaTiO3 bilayers sandwiched in LaScO3 barriers

Weng, Yakui; Dong, Shuai

doi:10.1063/1.4913637

Cited by 7 publications

(4 citation statements)

References 36 publications

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“…In a recent study, we found that the YTiO 3 film on LaAlO 3 becomes A-type antiferromagnetic when growing along the [001]-axis [12], while it retains ferromagnetism when growing along the [110]axis; this finding agrees with experimental observations [13,14]. For LaTiO 3 , the exchange coefficients and, thus, the Neel temperature were predicted to be significantly enhanced in the [111] bilayer compared with the [001] one [15]. In addition, for SrMnO 3 films grown on SrTiO 3 (111) substrates, a hexagonal (4H) structure is more stable than the cubic phase [16].…”

Section: Introductionsupporting

confidence: 86%

Orientation-dependent ferroelectricity of strained PbTiO3 films

Zhang

Yao

et al. 2015

Front. Phys.

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PbTiO3 is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the conventional [001]-orientated films. There are few studies on PbTiO3 films grown along other crystalline axes. In this study, a first-principles calculation was performed to compute the polarization of PbTiO3 films strained by SrTiO3 and LaAlO3 substrates. Our results show that the polarization of PbTiO3 films strongly depends on the growth orientation as well as the monoclinic angles. Further, it is suggested that the ferroelectricity of PbTiO3 mainly depends on the tetragonality of the lattice, instead of the simple strain.

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Section: Introductionsupporting

confidence: 86%

Orientation-dependent ferroelectricity of strained PbTiO3 films

Zhang

Yao

et al. 2015

Front. Phys.

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“…With LDA+U , a Mott-insulator with G-AFM is the ground state, as found in the experiment. The calculated energy gap of 0.25 eV agrees well with the experimental value 0.2 eV [26] and the calculated local magnetic moment is 0.669 µ B /per Ti, slightly larger than the experimental value 0.57 µ B [21] but in agreement with previous DFT results [17].…”

supporting

confidence: 90%

“…For example, LTO and YTO films grown on the compressive [001] LaAlO 3 (LAO) substrate were predicted to show A-type antiferromagnetism (AFM) although their bulks show different original magnetic orders [13,14]. In addition to the substrate constraint (e.g., compressive or tensile), the growth orientation is also important in determining the physical properties of oxide films and superlattices, such as orientation-dependent magnetism and orientationdependent metal-insulator transition [15][16][17][18][19][20].…”

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confidence: 99%

Magnetic order and electronic structure of [110]-oriented LaTiO₃ films: A theoretical study

Weng

Long

2021

EPL

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The epitaxial strain effects on the magnetic ground state and electronic structure of [110]-oriented LaTiO3 films have been calculated using the density functional theory. First, the lattice constants of the a-axis and c-axis are fixed to study. For the compressive strain, a magnetic phase transition from the original G-type antiferromagnet to A-type antiferromagnet is predicted when using the SrTiO3, LaGaO3, and LaAlO3 substrates, similar to the [001] case. Interestingly, a new magnetic phase, i.e., the ferromagnetic order, will appear when the larger compressive LaSrAlO4 is used. For the tensile strain, although the G-type antiferromagnetic order is robust as the ground state, the exchange couplings are significantly increased, which will enhance the Néel temperature. Furthermore, the contributions of d yz , d xz and d xy orbitals to the bands near the Fermi level show an obvious difference due to the Jahn-Teller distortions. For comparison, the case with fixed b-axis and c-axis is also tested, which shows that the compressive strained LaTiO3 remains the G-type antiferromagnetic order while the tensile strained LaTiO3 exhibits the A-type antiferromagnetic order. The underlying physical mechanisms are the lattice distortions, including the Ti-O-Ti bond angles and Ti-O bond lengths.

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“…This gap size is larger than the bulk LTO optical gap (∼ 0.2 eV) being consistent with the conductivity data on (LTO) 1,2,3 /(LAO) 5 which reports that the lowest energy excitation is gradually moving toward the higher frequency as the LTO layer thickness is reduced [34]. At a realistic value of U = 3 eV for the superlattice [35,37], the magnetic transition between ferromagnetic (FM-I) and PM-I occurs at T c 12.5meV in good agreement with the total energy difference by GGA+U [35]. Overall, our DMFT results in large-U and low-T limit are consistent with As the more tensile strain applied the bandwidth is gradually decreased as expected.…”

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confidence: 88%

Quantified degeneracy, entropy, and metal-insulator transition in complex transition-metal oxides

et al. 2018

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Understanding complex correlated oxides and their phase transitions has long been a challenge. The difficulty largely arises from the intriguing interplay between multiple degrees of freedoms. While degeneracy can play an important role in determining material characteristics, there is no welldefined way to quantify and to unveil its role in real materials having complicated band structures.Here we suggest a way to quantify the 'effective degeneracy' relevant to metal-insulator transition by introducing entropy-like terms. This new quantity well describes the electronic behaviors of transition-metal oxides as a function of external and internal parameters. With 3d titanates, 4d ruthenates, and 5d iridates as our examples, we show that this new effective quantity provides useful insights to understand these systems and their phase transitions. For LaTiO3/LaAlO3 superlattice, we suggest a novel 'degeneracy control' metal-insulator transition. arXiv:1810.00502v1 [cond-mat.str-el]

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Magnetism and electronic structure of (001)- and (111)-oriented LaTiO3 bilayers sandwiched in LaScO3 barriers

Abstract: Magnetism and electronic structure of (001)-and (111)-oriented LaTiO 3 bilayers sandwiched in LaScO 3 barriers

Cited by 7 publications

References 36 publications

Orientation-dependent ferroelectricity of strained PbTiO3 films

Orientation-dependent ferroelectricity of strained PbTiO3 films

Magnetic order and electronic structure of [110]-oriented LaTiO₃ films: A theoretical study

Quantified degeneracy, entropy, and metal-insulator transition in complex transition-metal oxides

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Magnetism and electronic structure of (001)- and (111)-oriented LaTiO3 bilayers sandwiched in LaScO3 barriers

Abstract: Magnetism and electronic structure of (001)-and (111)-oriented LaTiO 3 bilayers sandwiched in LaScO 3 barriers

Cited by 7 publications

References 36 publications

Orientation-dependent ferroelectricity of strained PbTiO3 films

Orientation-dependent ferroelectricity of strained PbTiO3 films

Magnetic order and electronic structure of [110]-oriented LaTiO3 films: A theoretical study

Quantified degeneracy, entropy, and metal-insulator transition in complex transition-metal oxides

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Magnetic order and electronic structure of [110]-oriented LaTiO₃ films: A theoretical study