Electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">La</mml:mi><mml:mi mathvariant="normal">Ni</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mrow><mml:mn>3</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>: An<i>in situ</i>soft x-ray photoemission and absorption study

Horiba, Koji; Eguchi, Ritsuko; Taguchi, M.; Chainani, A.; Kikkawa, Akiko; Senba, Yasunori; Ohashi, Haruhiko; Shin, Shik

doi:10.1103/physrevb.76.155104

Cited by 62 publications

(45 citation statements)

References 37 publications

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“…27 The e g states (a) are clearly resolved as a sharp peak at the Fermi level and the strong t 2g peak is located at 1.0 eV below the Fermi edge. The O 2p states (c), located below the t 2g states, correspond to non-bonding O 2p states, as their hybridization with the Ni 3d states is restricted by symmetry.…”

Section: Electronic Structure and Experimental Energy Spectramentioning

confidence: 99%

Lattice normal modes and electronic properties of the correlated metal LaNiO3

et al. 2011

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We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO3. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO3, we examine the evolution of the Raman-active phonon modes with temperature. We find that the A1g Raman mode, whose frequency is sensitive to the electronic band structure, is a useful signature to characterize the octahedral rotations in rhombohedral LaNiO3. We also study the importance of electron-electron correlation effects on the electronic structure with two approaches which go beyond the conventional band theory (local spin density approximation): the local spin density+Hubbard U method (LSDA+U ) and hybrid exchange-correlation density functionals which include portions of exact Fock-exchange. We find the conventional LSDA accurately reproduces the delocalized nature of the valence states in LaNiO3 and gives the best agreement to the available experimental data on the electronic structure of LaNiO3. Based on our calculations, we show that the electronic screening effect from the delocalized Ni 3d and O-2p states mitigate the electronic correlations of the d 7 Ni cations, making LaNiO3 a weakly correlated metal.

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Section: Electronic Structure and Experimental Energy Spectramentioning

confidence: 99%

Lattice normal modes and electronic properties of the correlated metal LaNiO3

et al. 2011

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“…They confirmed that charge carriers in bulk LaNiO 3 contain considerable oxygen character, and they related the MIT to the disappearance of charge carriers. Horiba et al 38 performed x-ray photoemission spectroscopy (XPS) and XAS of LaNiO 3−δ thin films and found that the density of states near the Fermi level in these films is very sensitive to oxygen content. They also performed firstprinciples calculations of bulk LaNiO 3 under strain and found that strain alone cannot explain the experimentally observed narrowing of the Ni 3d e g peak at the Fermi level.…”

Section: -36mentioning

confidence: 99%

First-principles study of oxygen-deficientLaNiO3structures

Malashevich

Ismail‐Beigi

2015

Phys. Rev. B

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We describe the results of first-principles calculations of the properties of oxygen vacancies in LaNiO3. We consider isolated oxygen vacancies, pairs of vacancies, and vacancies at finite concentrations that form oxygen-deficient phases of LaNiO3. The key electronic structure question we address is whether and to what extent an oxygen vacancy acts as an electron donor to the Fermi level (mobile and conducting electronic states). More generally, we describe how one can quantify, based on electronic structure calculations, the extent to which a localized point defect in a metallic system donates electrons to the Fermi level compared to trapping electrons in localized defect states. For LaNiO3, we find that an oxygen vacancy does not create mobile carrier but instead makes the two Ni sites adjacent to it turn into Ni 2+ cations. Energetically, we compute the formation energy and diffusion barrier for oxygen vacancies. Structurally, we show that pair of vacancies prefer to form on opposite sides of a Ni cation, aligning along a pseudocubic axis. For finite concentrations of vacancies, we compute the dependence of the LaNiO3 lattice parameters on the vacancy concentration to provide reliable data for experimental determination of oxygen content in LaNiO3 and LaNiO3 thin films.

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“…By using this system, one can perform in situ SRPES study of transition metal oxide thin films and obtain the PES data reflecting the intrinsic electronic state of TMOs. 17,18 It will be interesting to apply the in situ SRPES measurements to VO 2 /TiO 2 (001) for the purpose of obtaining the intrinsic electronic states of the VO 2 thin films and valuable information on the origin of the insulating behavior in the VO 2 thinner films.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic evidence of the formation of (V,Ti)O2 solid solution in VO2 thinner films grown on TiO2(001) substrates

Muraoka

Saeki

Eguchi

et al. 2011

Journal of Applied Physics

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We have prepared VO 2 thin films epitaxially grown on TiO 2 (001) substrates with thickness systematically varied from 2.5 to 13 nm using a pulsed laser deposition method, and studied the transport property and electronic states of the films by means of resistivity and in situ synchrotron photoemission spectroscopy (SRPES). In resistivity measurements, the 13-nm-thick film exhibits a metal-insulator transition at around 290 K on cooling with change of three orders of magnitudes in resistivity. As the film thickness decreases, the metal-insulator transition broadens and the transition temperature increases. Below 4 nm, the films do not show the transition and become insulators. In situ SRPES measurements of near the Fermi level valence band find that the electronic state of the 2.5-nm-thick film is different than that of the temperature-induced insulator phase of VO 2 itself although these two states are insulating. Ti 2p core-level photoemission measurements reveal that Ti ions exist near the interface between the films and TiO 2 substrates, with a chemical state similar to that in (V,Ti)O 2 solid solution. These results indicate that insulating (V,Ti)O 2 solid solution is formed in the thinner films. We propose a simple growth model of a VO 2 thin film on a TiO 2 (001) substrate. Near the interface, insulating (V,Ti)O 2 solid solution is formed due to the diffusion of Ti ions from the TiO 2 substrate into the VO 2 film. The concentration of Ti in (V,Ti)O 2 is relatively high near the interface and decreases toward the surface of the film. Beyond a certain film thickness (about 7 nm in the case of the present 13-nm-thick film), the VO 2 thin film without any Ti ions starts to grow. Our work suggests that developing a technique for preparing the sharp interface between the VO 2 thin films and TiO 2 substrates is a key issue to study the physical property of an ultrathin film of "pure" VO 2 , especially to examine the presence of the novel electronic state called a semi-Dirac point phase predicted by calculations.

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Electronic structure ofLaNiO3−x: Anin situsoft x-ray photoemission and absorption study

Cited by 62 publications

References 37 publications

Lattice normal modes and electronic properties of the correlated metal LaNiO3

Lattice normal modes and electronic properties of the correlated metal LaNiO3

First-principles study of oxygen-deficientLaNiO3structures

Spectroscopic evidence of the formation of (V,Ti)O2 solid solution in VO2 thinner films grown on TiO2(001) substrates

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