Zhang-Rice localization, quasiparticle dispersions, and the photoemission of NiO

Bała, Jan; Oleś, Andrzej M.; Zaanen, Jan

doi:10.1103/physrevlett.72.2600

Cited by 56 publications

(51 citation statements)

References 23 publications

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“…This is also in contradition to LDA calculations which predicts band widths of around 2eV for the TM3d-derived bands. Starting with the work of Hubbard [11] a variety of theoretical methods have been invented to deal with this problem [12,13,14,15,16,17,18,19,20,21,22]. Major progress towards a quantitative description of 3d TM oxides has been made by the cluster method initiated by Fujimori and Minami [23,24,25,26,27] This takes the opposite point of view as compared to band theory, namely to abandon translational invariance and instead treat exactly -by means of atomic multiplet theory [28,29] -the Coulomb interaction in the 3d-shell of a TM-ion in an octahedral 'cage' of nearest-neighbor oxygen atoms.…”

Section: Introductionmentioning

confidence: 99%

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Eder

2008

Phys. Rev. B

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The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a TMO6-cluster. The single-particle parameters of this cluster serve as variational parameters to construct a stationary point of the grand potential of the lattice system. The stationary point is found by a crossover procedure which allows to go continuously from an array of disconnected clusters to the lattice system. The self-energy is found to contain irrelevant degrees of freedom which have marginal impact on the grand potential and which need to be excluded to obtain meaningful results. The obtained spectral functions are in good agreement with experimental data.

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Section: Introductionmentioning

confidence: 99%

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Eder

2008

Phys. Rev. B

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“…In these systems strong electron correlation dominate and have to be treated explicitly. We have shown recently that an effective spin-fermion model derived for NiO(100) reproduces the experimental observations [2]. Here we present a similar spin-fermion model for CuO2 planes.…”

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confidence: 54%

“…1). As in NiO(100) plane [2], the hole-magnon coupling vanishes at the F point and is at maximum at the X point. Along F-M direction the coupling is much weaker than along F-X, but in both cases one finds sharp quasiparticle (QP) states due to the formation of Zhang-Rice (ZPQ bound states [6] close to the :~ crmi level EF.…”

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confidence: 99%

Zhang-Rice localization and quasiparticles in CuO2 planes

Bała

Oleś

Zaanen

1994

Physica C: Superconductivity

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We solve the spin-fermion model for CuO2 planes and find that the hole spectral density consists of a narrow band of the singlet quasiparticles which coexists with damped oxygen states at larger energies.It is well known that the commonly performed band structure calculations based on the local spin density approximation (LSDA) do not explain the large gaps observed in the angle-resolved inverse photoemission (ARIPES) experiments in transition metal oxides, and cannot reproduce the antiferromagnetic (AF) long-range order in La2CuO4 and YBa2CuaO6 [1]. In these systems strong electron correlation dominate and have to be treated explicitly. We have shown recently that an effective spin-fermion model derived for NiO(100) reproduces the experimental observations [2]. Here we present a similar spin-fermion model for CuO2 planes.We start from the four-band model for a CuO2 plane which includes Cu(3d~_y~), Cu(3da~_l), and O(2pq) orbitals and assume weak d-p hybridization. The O2p bands lie in between the Cu3d 9 upper (UI-I) and 3d 8 lower (LI4) H,,.bbard bands. The Utt band has 2~2(eg) character, while the Ltt band is split into one high-spin (aA~) and two low-spin (x A2, 1 El) subbands. After integrating out the transitions to these excited states one finds in second order the effective spinfermion model. The undoped system is described by the I-Ieisenberg model with the AF superex-

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“…Namely, the insulating state of La2CuO4 contradicts the standard band-structure result that predicts it to be metal. This dramatic breakdown of the ordinary band-electron theory has been known already for years for 3d-ion monooxides [1][2][3][4][5]. Different reparations do not lead to the consistent picture for 3d-ion systems known as the Mott insulators.…”

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confidence: 99%

Importance of the Spin-Orbit Coupling for 3d-Ion Compounds: the Case of NiO

Radwański¹,

Ropka²

2000

Acta Phys. Pol. A

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The orbital and spin moment of the Νi 2+ ion in NiO has been calculated at 0 K to be 0.54 μB and 1.99 μ$ respectively. Such large orbital moment, more than 20% of the total moment of 2.53 μs, proves the need for the "unquenching" of the orbital moment in compounds containing 3d ions. It turns out that the spin-orbit coupling is indispensable for description of magnetic and electronic properties of 3d-ion compounds.PACS numbers: 75.20.Hr, 71.70.EjThe discovery of the high-temperature superconductivity in the copper oxide has revealed the enormous shortage of our general understanding of the 3d-ion compounds. Namely, the insulating state of La2CuO4 contradicts the standard band-structure result that predicts it to be metal. This dramatic breakdown of the ordinary band-electron theory has been known already for years for 3d-ion monooxides [1][2][3][4][5]. Different reparations do not lead to the consistent picture for 3d-ion systems known as the Mott insulators. At present after announcement of the essential importance of the single-ion effects and many-electron discrete states in description of compounds containing transition-metal atoms of the 3d and 4f groups the fundamental controversy has become the scientific fact [6,7]. In Ref. [6] we have argued that the spin-orbit (s-ο) coupling is essentially important (indispensable) for the description of electronic and magnetic properties of compounds containing 3d ions. The s-ο coupling is largely ignored in the nowadays in-fashion solid-state theories owing to the general conviction about the quenching of the orbital moment and the weakness of the s-ο coupling [1-5] (clearly admitted in Ref.[3], p. 7164). Nowadays ionic systems like LaMnO 3 , LaCοO3 , MgV2 O4 , and NiO are in fashion. Here we will concentrate on properties of NiO.The aim of the present short paper is to report results of calculations of the orbital and spin moment. In NiO the Ni ions are divalent. Their 6 electrons form the highly-correlated electron system with S = 1 and L = 3. The 3 F term is 21-fold degenerated [7,8]. The Νi2+ ion experiences the crystal field, the spinorbit coupling and the intersite spin-dependent interactions. The latter term is approximated by the mean-field approach. The fine electronic structure resulting (963)

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Zhang-Rice localization, quasiparticle dispersions, and the photoemission of NiO

Cited by 56 publications

References 23 publications

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Zhang-Rice localization and quasiparticles in CuO2 planes

Importance of the Spin-Orbit Coupling for 3d-Ion Compounds: the Case of NiO

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