X-ray spectroscopy of the rare-earth nickelate 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LuNiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
: 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>DMFT</mml:mi></mml:math>
 study

Winder, Mathias; Hariki, Atsushi; Kuneš, J.

doi:10.1103/physrevb.102.085155

Cited by 15 publications

(5 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…By setting the resonant photon energy to the distinct Co L 3 -XAS features of the Co 2+ and Co 3+ sites, the site-selective local excitations are measured. The site-selectivity of RIXS has been discussed in literature. − The (photon-in–photon-out) transitions in RIXS brings a broad sensitivity to dd excitations of the system that provides a better determination of the local electronic structure including the orbital hybridization effects. − This has also been demonstrated using 1s3d RIXS on Co 3 O 4 , , but the intensity was limited by the absorption cross-section of the quadrupole 1s3d transition. We show that the Co 2p3d RIXS is a good chemical site-selective approach to study accurate details of the ground state and the core excited states.…”

Section: Introductionmentioning

confidence: 99%

Analyzing the Local Electronic Structure of Co₃O₄ Using 2p3d Resonant Inelastic X-ray Scattering

et al. 2022

Self Cite

View full text Add to dashboard Cite

We present the cobalt 2p3d resonant inelastic X-ray scattering (RIXS) spectra of Co 3 O 4 . Guided by multiplet simulation, the excited states at 0.5 and 1.3 eV can be identified as the 4 T 2 excited state of the tetrahedral Co 2+ and the 3 T 2 g excited state of the octahedral Co 3+ , respectively. The ground states of Co 2+ and Co 3+ sites are determined to be high-spin 4 A 2 ( T d ) and low-spin 1 A 1 g ( O h ), respectively. It indicates that the high-spin Co 2+ is the magnetically active site in Co 3 O 4 . Additionally, the ligand-to-metal charge transfer analysis shows strong orbital hybridization between the cobalt and oxygen ions at the Co 3+ site, while the hybridization is weak at the Co 2+ site.

show abstract

Section: Introductionmentioning

confidence: 99%

Analyzing the Local Electronic Structure of Co₃O₄ Using 2p3d Resonant Inelastic X-ray Scattering

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…The AIM with the LDA + DMFT hybridization densities V 2 (ε) is extended to include the Fe 2p core orbitals and their interaction with the Fe 3d electrons on the same x-ray excited site. The Fe 2p XPS intensities are computed from the AIM with the numerical solver adopting configuration interaction scheme [9,48,49]. The core-valence interaction parameter U dc is set to U dc = 1.3 × U dd where U dd is the configuration averaged dd interaction.…”

Section: Methodsmentioning

confidence: 99%

Charge-transfer effect in Fe 2p core-level x-ray photoemission spectra of trivalent Fe oxides: LDA + DMFT study

Higashi¹,

Yamaguchi²,

Takahashi³

et al. 2022

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

Motivated by recent hard x-ray photoemission spectroscopy (XPS) experiment for trivalent Fe oxides Sr2FeMoO6 (ferrimagnetic correlated metal) and LaFeO3 (antiferromagnetic Mott insulator) (Phuyal et al 2021 J. Phys. Chem. C 125 11249–56), we present a theoretical analysis of the Fe 2p core-level spectra using a computational method based on local density approximation combined with dynamical mean-field theory. We find that a nonlocal screening (NLS) effect in the XPS final states is crucial for interpreting the experimental XPS result of both the Fe oxides. A close relationship between the NLS feature in core-level spectra and a long-range magnetic ordering is emphasized.

show abstract

“…A configuration-interaction (CI) method for computing the HAXPES intensities is employed, for details see Refs. [8,51]. The CI scheme, which is widely used in computing the core level spectra using an impurity-based model, generates basis configurations by a sequential exchange of electrons between the impurity site and the bath (representing the rest of the crystal) starting with a normal-valence configuration, i.e., |d 0 for tetravalent Ti systems.…”

Section: B Computational Methodsmentioning

confidence: 99%

Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2

Hariki¹,

Higashi²,

Yamaguchi³

et al. 2022

Phys. Rev. B

Self Cite

View full text Add to dashboard Cite

Satellites in core level spectra of photoelectron spectroscopy (PES) can provide crucial information on the electronic structure and chemical bonding in materials, particularly in transition metal oxides. This paper explores satellites of the Ti 1s and 2p core level spectra of SrTiO 3 and TiO 2 . Conventionally, soft x-ray PES (SXPS) probes the Ti 2p core level; however, it is not ideal to fully capture satellite features due to its inherent spin-orbit splitting (SOS). Here, hard x-ray PES (HAXPES) provides access to the Ti 1s spectrum instead, which allows us to study intrinsic charge responses upon core-hole creation without the complication from SOS and with favorable intrinsic linewidths. The experimental spectra are theoretically analyzed by two impurity models, including an Anderson impurity model (AIM) built on local density approximation (LDA) and dynamical mean-field theory (DMFT), and a conventional TiO 6 cluster model. The theoretical results emphasize the importance of explicit inclusion of higher-order Ti-O charge-transfer processes beyond the nearest-neighboring Ti-O bond to simulate the core level spectra of SrTiO 3 and TiO 2 . The AIM approach with continuous bath orbitals provided by LDA+DMFT represents the experimental spectra well. Crucially, with the aid of the LDA+DMFT method, this paper provides a robust prescription of how to use the computationally cheap cluster model in fitting analyses of core level spectra.

show abstract

X-ray spectroscopy of the rare-earth nickelate LuNiO3 : LDA+DMFT study

Cited by 15 publications

References 56 publications

Analyzing the Local Electronic Structure of Co₃O₄ Using 2p3d Resonant Inelastic X-ray Scattering

Analyzing the Local Electronic Structure of Co₃O₄ Using 2p3d Resonant Inelastic X-ray Scattering

Charge-transfer effect in Fe 2p core-level x-ray photoemission spectra of trivalent Fe oxides: LDA + DMFT study

Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2

Contact Info

Product

Resources

About

X-ray spectroscopy of the rare-earth nickelate LuNiO3 : LDA+DMFT study

Cited by 15 publications

References 56 publications

Analyzing the Local Electronic Structure of Co3O4 Using 2p3d Resonant Inelastic X-ray Scattering

Analyzing the Local Electronic Structure of Co3O4 Using 2p3d Resonant Inelastic X-ray Scattering

Charge-transfer effect in Fe 2p core-level x-ray photoemission spectra of trivalent Fe oxides: LDA + DMFT study

Satellites in the Ti 1s core level spectra of SrTiO3 and TiO2

Contact Info

Product

Resources

About

Analyzing the Local Electronic Structure of Co₃O₄ Using 2p3d Resonant Inelastic X-ray Scattering

Analyzing the Local Electronic Structure of Co₃O₄ Using 2p3d Resonant Inelastic X-ray Scattering