Metal-Insulator transitions in generalized Hubbard models
TLDR
In this paper, the Mott transition in Hubbard models with a degenerate band on different 3-dimensional lattices was analyzed and it was shown that frustration increases Uc, compared to bipartite systems.About:
This article is published in Computer Physics Communications.The article was published on 2000-05-01 and is currently open access. It has received 6 citations till now. The article focuses on the topics: Mott insulator & Mott transition.read more
Citations
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Charge disproportionation and spin ordering tendencies in Na x CoO 2
TL;DR: In this paper, the Coulomb correlations in the (superconducting when hydrated) $x\ensuremath{\approx}1∕3$ and ''enhanced''$x\enuremath{1.3em}{0ex}}\mathrm{eV} were evaluated using the correlated band theory.
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Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: Process pool solution and two-level parallelism
TL;DR: The scheme elaborated in detail reflects the situation in which the most demanding task is the single-particle basis optimization, and results in a substantial increase of the calculation speed reaching factor of 300 for the fully parallelized solution.
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Stability of the Gd magnetic moment to the 500 GPa regime: An LDA+U correlated band method study
Zhiping Yin,Warren E. Pickett +1 more
TL;DR: In this paper, the evolution of the magnetic moment and various features of the electronic structure of fcc Gd are followed to reduced volume $V∕{V}_{o}=0.125$ using the LDA+\mathrm{U}$ correlated band method.
Posted Content
Stability of the Gd Magnetic Moment to the 500 GPa Regime
Zhiping Yin,Warren E. Pickett +1 more
TL;DR: In this article, the evolution of the magnetic moment and various features of the electronic structure of fcc Gd are followed to reduced volume V/Vo = 0.125 using the LDA+U correlated band method.
Journal ArticleDOI
Scanning tunneling spectroscopy of small Ce-doped endohedral fullerenes on HOPG
TL;DR: In this article, the authors report about scanning tunneling spectroscopy (STS) on deposited cerium-doped endohedral fullerenes with ⩽60 carbon atoms, i.e. Ce@Cn (n=36, 44, 50, 60).
References
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Superconductivity in fullerides
TL;DR: Theoretical calculations of the electron-phonon coupling, in particular for the intramolecular phonons, are discussed extensively in this paper, and the calculations are compared with coupling constants deduced from a number of different experimental techniques.
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Band gap, excitons, and Coulomb interaction in solid C60.
TL;DR: In this article, the Coulomb interaction (U) was found to be 1.5-2 eV with a gap of about 0.7 eV, and it was shown that doped C-60$ should be considered as a highly correlated system with U/W comparable to that in high-mathit{T}}-cuprates and that stoichiometric C-3-is a Mott-Hubbard insulator.
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Structure of single-phase superconducting K3C60
Peter W. Stephens,Laszlo Mihaly,Peter L. Lee,Robert L. Whetten,S.-M. Huang,Richard B. Kaner,François Deiderich,Karoly Holczer +7 more
TL;DR: In this article, the crystal structure of the icosahedral C60 (buckminsterfullerene) molecule has been analyzed and it has been shown that it has a face-centred cubic structure with a well defined stoichiometry.
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Conduction-band structure of alkali-metal-doped C60.
Sashi Satpathy,V. P. Antropov,Ole Krogh Andersen,Ove Jepsen,Olle Gunnarsson,A. I. Liechtenstein +5 more
TL;DR: Analytical, parameter-free expressions for the t 1u wave functions are derived and used to obtain analytical conduction-band Hamiltonians for all three structures.
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Mott transition in degenerate Hubbard models: Application to doped fullerenes.
TL;DR: It is conjecture that the Mott-Hubbard transition takes place for $\frac{U}{W}\ensuremath{\sim}\sqrt{N}$, where $U$ is the Coulomb interaction and $W $ is the bandwidth.