Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/0606285

LDA+DMFT computation of the electronic spectrum of NiO

X. Ren·I. Leonov·G. Keller·M. Kollar·I. Nekrasov·D. Vollhardt
View original source ↗Read source document ↗Export metadata ↓

Abstract

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within the local density approximation (LDA) is expressed in Wannier functions basis, with only the five anti-bonding bands with mainly Ni 3d character taken into account. Complementing it by local Coulomb interactions one arrives at a material-specific many-body Hamiltonian which is solved by DMFT together with quantum Monte-Carlo (QMC) simulations. The large insulating gap in NiO is found to be a result of the strong electronic correlations in the paramagnetic state. In the vicinity of the gap region, the shape of the electronic spectrum calculated in this way is in good agreement with the experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy results of Sawatzky and Allen. The value of the local magnetic moment computed in the paramagnetic phase (PM) agrees well with that measured in the antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the local magnetic moment in the PM phase are in accordance with the experimental finding that AFM long-range order has no significant influence on the electronic structure of NiO.

Explore related subjects

cond-mat.str-el

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

X. Ren, I. Leonov, G. Keller, M. Kollar, I. Nekrasov, D. Vollhardt. 2006-12-14. LDA+DMFT computation of the electronic spectrum of NiO. https://doi.org/10.1103/physrevb.74.195114

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Real-space determination of orbital states driving successive phase transitions in FeV2O4

Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations, electron-lattice coupling, and relativistic spin-orbit interactions compete on comparable energy scales, even first-principles calculations often yield multiple metastable solutions, hindering the unambiguous identification of the ground state. Here, we demonstrate that the orbital states of the spinel oxide FeV2O4, which possesses active orbital degrees of freedom on both Fe and V ions, are uniquely resolved by combining valence electron density (VED) analysis based on state-of-the-art synchrotron x-ray diffraction with spin-polarized density-functional-theory calculations. Our results reveal that temperature-dependent rearrangements of orbital occupations drive successive structural transitions that accompany collinear and noncoplanar ferrimagnetic orders, establishing a direct correspondence between orbital anisotropy and spin structure. More broadly, this work shows that experimentally determined VED provides a decisive real-space constraint on competing theoretical solutions, offering a powerful and broadly applicable framework for elucidating the microscopic mechanisms of complex phase transitions in strongly correlated electron systems.

cond-mat.str-el↗
arXiv2026

Macroscopic Zero-Mode Manifold Isolated by Quantum Chaos

Chaotic many-body spectra are expected to densely fill their energy window. We show that constrained spin chains with chiral symmetry evade this expectation by hosting an exponentially large manifold of symmetry-protected exact zero modes separated from the surrounding spectrum by a sharp gap at zero energy. The gap is generated by chaotic level repulsion, with width set by the number of zero modes times the mean level spacing. We verify this mechanism in an East-West kinetically constrained chain, develop a minimal random-matrix description, and show how the gap can be detected through linear-response spectroscopy.

cond-mat.str-el↗
arXiv2026

Textures as a phase-transition probe for quantum spin chains

The idea of quantum texture has been recently proposed and used as a tool for quantifying coherences and for quantum gate identification. In this work we offer a study on its usage to quantum phase transitions, demonstrating the rugosity metric as a simple tool for effective phase-transition probing. We establish the link between rugosity in the computational basis and the hierarchy of spin correlators, and analyze rugosities defined in the global ground-state and in ground-states belonging to different magnetization sectors (to which we refer to as global vs symmetry-resolved rugosities) to study the phase diagram of the Heisenberg XXZ model. We find distinct rugosity signatures at both transition points. In particular, a sharp feature appears at $Δ=1$ already for small systems, revealing a pronounced sensitivity of the correlation hierarchy encoded by the texture to this point. Since the BKT transition coincides with the isotropic $SU(2)$ point of the XXZ model, this behavior may reflect a particular sensitivity of rugosity to the structure of the spin-correlation hierarchy at isotropy.

cond-mat.str-el↗