Oxygen vacancy induced site-selective Mott transition in 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LaNiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>

Liao, Xingyu; Singh, Vijay; Park, Hyowon

doi:10.1103/physrevb.103.085110

Cited by 18 publications

(2 citation statements)

References 63 publications

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“…Down to low temperature, the LaNiO 3 compound remains in a strongly correlated metallic state [16], with an experimental mass renormalization m * /m of about 3-4 [56,57]. There have already been various DFT + DMFT accounts for this nickelate, however most studies focus on a two-orbital Ni-e g correlated subspace, and only few treat the full five-orbital Ni(3d) shell as correlated within DMFT [58,59].…”

Section: Laniomentioning

confidence: 99%

Assessing the correlated electronic structure of lanthanum nickelates

Lechermann¹

2022

Electron. Struct.

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The series of nickel-oxide compounds LaNiO3(formal Ni(d7)), La2NiO4 (formal Ni(d8)) and LaNiO2 (formal Ni(d9)) is investigated by a ﬁrst-principles many-body approach, using a combination of density functional theory, self-interaction correction and dynamical mean-ﬁeld theory. The characteristics of these diﬀerent nickelates, in good agreement with available experimental data, is revealed by employing a compound-independent choice for the local Coulomb interactions. The dichotomy within the low-energy dominant Ni-egsector of {dz2, dx2-y2} kind is rising with growing Ni(3d) ﬁlling across the series. An intermediate-coupling scheme for spin-polarized calculations is introduced, which leads to very weak Ni ordered moments for the inﬁnite-layer compound LaNiO2 in contrast to the robust-moment system La2NiO4.

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Section: Laniomentioning

confidence: 99%

Assessing the correlated electronic structure of lanthanum nickelates

Lechermann¹

2022

Electron. Struct.

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“…For instance, ternary metal oxides, hydrous oxides and bismuth oxyhalides have been modified with surface OVs to trigger nitrogen fixation activities in many pioneering researches. [9][10][11][12][13][14] Via a conventional solid phase reduction with NaBH 4 , the reduced TiO 2 prepared by Mi and his co-workers obtain a good N 2 photo-fixation rate to 324.86 μmol • g À 1 • h À 1 under full spectrum illumination. [15] Yu et al synthesized defective TiO 2 nanotubes through annealing under Ar/H 2 atmosphere and a following amine-assisted remedying process.…”

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confidence: 99%