Electronic structure and magnetic properties of hole-carrier-doped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>La</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>MnNiO</mml:mtext></mml:mrow><mml:mn>6</mml:mn></mml:msub><mml:mo>:</mml:mo><mml:msub><mml:mrow><mml:mtext>La</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mte

Kim, Bongjae; Choi, Hong Chul; Kim, Beom Hyun; Min, B. I.

doi:10.1103/physrevb.81.224402

Cited by 31 publications

(25 citation statements)

References 45 publications

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“…Subsequently, modification of the La 2 NiMnO 6 has been conducted to tune its properties. A transition from a ferromagnetic insulating phase to a half-metallic phase has been introduced by Sr substitution for La of LNMO [6].…”

Section: Introductionmentioning

confidence: 99%

Extrinsic and intrinsic contributions for dielectric behavior of La2NiMnO6 ceramic

Cao

Liu

et al. 2015

Physica B: Condensed Matter

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Section: Introductionmentioning

confidence: 99%

Extrinsic and intrinsic contributions for dielectric behavior of La2NiMnO6 ceramic

Cao

Liu

et al. 2015

Physica B: Condensed Matter

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“…Besides, the valence difference of the Co and Mn ions is two and the radii of Co 2+ (≈1.302 Å) and Mn 4+ (≈1.323 Å) are close to each other, which means that there must exist antisite defects within LCMO. Obviously, its physical properties would be influenced greatly by the presence of antisite defects including its ionic conductivity [12][13][14][15]. With this in mind, we performed a first-principles study of the bulk properties of LCMO.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of La2CoMnO6: a promising cathode material for intermediate-temperature solid oxide fuel cells due to intrinsic Co-Mn cation disorder

Yuan

Liu

Meng

et al. 2014

Ionics

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La 2 CoMnO 6 has attracted intensive research interest because of its prospect for novel technological applications and rich fundamental physics. And, due to the similar radii size as well as small covalent difference (as large as 2) between Co and Mn, cation disorder should be intrinsic within this perovskite. We performed comprehensive first-principles calculations on both La 2 CoMnO 6 (LCMO) and LCMO with Co Mn -Mn Co antisite defects (AD:LCMO), focusing on the formation of bulk oxygen vacancies, which plays a key role in oxygen ion diffusion process in solid oxide fuel cell (SOFC) electrodes. First, it is found that the covalent states are 2 and +4 for Co and Mn at their regular sites while they are both prone to be +3 in the antisites. The formation energies for oxygen vacancies are predicted to follow the trend Co 2+ -OMn 4+ > Co 2+ -O-Co 3+ > Mn 3+ -O-Mn 4+ , and the underlying microscopic mechanism is attributed to the more electron delocalization between mixed-covalent transition metals (Co 2+ -O-Co 3+ and Mn 3+ -O-Mn 4+ ), which is beneficial to diminish the electronic repulsion and help to stabilize the vacancy. Therefore, we could conclude that oxygen ionic conductivity should be enhanced in the compounds with higher degree of cation disorder. Our results indicate that AD:LCMO should be a promising intermediate-temperature solid oxide fuel cell cathode material.

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“…The alkali superoxides thus allow to study "correlation effects" in a completely different class of materials compared to the more conventional transition metal oxides or f electron systems. Antiferromagnetic order is indeed found experimentally at low temperatures (T N (RbO 2 ) ≈ 15 K) 1,2 , and it was suggested by recent density functional theory (DFT) and model studies that the insulating character of alkali-superoxides at low temperatures can be explained by the interplay of correlation effects (spin and orbital order) and crystal distortions [4][5][6][7][8][9] . However, the nature of the insulating state of these superoxides at room temperature has so far remained unexplored.…”

Section: Introductionmentioning

confidence: 99%

Rubidium superoxide: Ap-electron Mott insulator

et al. 2012

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Rubidium superoxide, RbO2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is quite different from the conventional d or f electron systems. Here we show, using a combination of density functional theory (DFT) and dynamical mean-field theory, that at room temperature RbO2 is indeed a paramagnetic Mott insulator. We construct the metalinsulator phase diagram as a function of temperature and Hubbard interaction parameters U and J. Due to the strong particle-hole asymmetry of the RbO2 band-structure, we find strong differences compared to a simple semi-elliptical density of states, which is often used to study the multiband Hubbard model. In agreement with our previous DFT study, we also find indications for complex spin and orbital order at low temperatures.

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Electronic structure and magnetic properties of hole-carrier-dopedLa2MnNiO6:La2−x

Cited by 31 publications

References 45 publications

Extrinsic and intrinsic contributions for dielectric behavior of La2NiMnO6 ceramic

Extrinsic and intrinsic contributions for dielectric behavior of La2NiMnO6 ceramic

First-principles study of La2CoMnO6: a promising cathode material for intermediate-temperature solid oxide fuel cells due to intrinsic Co-Mn cation disorder

Rubidium superoxide: Ap-electron Mott insulator

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