Calculation of Coulomb interaction strengths for 3<i>d</i>transition metals and actinides

Bandyopadhyay, Tusar; Sarma, D. D.

doi:10.1103/physrevb.39.3517

Cited by 121 publications

(60 citation statements)

References 11 publications

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“…The local problem was studied for different values of U in the range between 2 and 3 eV, considered acceptable from the results of constrained LDA calculations 34,51 and previous LDA+DMFT simulations. The temperature was set as T = 400 K and 2048 Matsubara frequencies were used.…”

Section: Fcc Nimentioning

confidence: 99%

Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

et al. 2009

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We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and KorringaKohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.

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Section: Fcc Nimentioning

confidence: 99%

Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

et al. 2009

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“…al. 43 , and the average exchange interactions J obtained from the Hartree-Fock atomic calculations 44 . The intra-orbital Coulomb interaction U 0 , inter-orbital Coulomb interaction U 1 , and the exchange interaction energy parameter J were calculated from U and J as U 0 = U + 8J/5, U 1 = U − 2J/5, and J = J, using the relation U 0 = U 1 + 2J.…”

Section: Numerical Results Of Excitation Spectramentioning

confidence: 99%

Dynamical coherent-potential approximation approach to excitation spectra in3dtransition metals

2010

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First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied to the investigations of a systematic change of excitation spectra in 3d transition metals from Sc to Cu at finite temperatures. It is shown that the dynamical effects damp main peaks in the densities of states (DOS) obtained by the local density approximation to the density functional theory, reduce the band broadening due to thermal spin fluctuations, create the Mott-Hubbard type bands in the case of fcc Mn and fcc Fe, and create a small hump corresponding to the '6 eV' satellite in the case of Co, Ni, and Cu. Calculated DOS explain the X-ray photoelectron spectroscopy data as well as the bremsstrahlung isochromat spectroscopy data. Moreover, it is found that screening effects on the exchange energy parameters are significant for understanding the spectra in magnetic transition metals.

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“…As estimated from calculations [6] and electron-spectroscopy studies [7] the one-site Coulomb correlation energy is known to be large for the late TM and their compounds.…”

Section: Introductionmentioning

confidence: 99%

Photoemission Electronic States of Thallium- and Bismuth-Based Superconductors

et al. 2000

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X-ray photoemission spectra the core-levels as well as the X-ray photoemission spectra and ultraviolet photoemission spectra from the valence bands of the (Tl0.6Pb0. ․ )(Sr0.sBa0.3)Ca2Cu3O y and (Bi1.75Pb0.35 )Sr1.9Ca2.05Cu3.05 O y superconductors were measured and analyzed. Special attention was paid to the valence band X-ray photoemission spectra and ultraviolet photoemission spectra, the Cu 2p core-level X-ray photoemission spectra and the Cu L2,3 -M4,5 M4,5 and O K -L2,3 L2,3 Auger spectra. Both Cu 223 3 /2 and Cu 223 1 /2 core-level lines consisted of two spin-orbit split main lines accompanied with the two satellite lines. The charge transfer energy Δ from the oxygen ligand to the copper 3d 9 states and the hopping integral t were estimated from the energy separation between the main line and the satellite line taking advantage of the local cluster model calculations and their extension to high-temperature superconductors. The Coulomb correlation on-site energy Udd of two electrons in the same copper orbital and Upp of two electrons in the oxygen orbital as well as the correlation energy Ucd of the 2p core hole -3d electron interaction have been estimated from the Auger electron spectra and the valence band spectra. They are: Uda = 6.0 ± 0.5 eV, of Upp 10 ± 1 eV and of (lcd 8.0 ± 0.5 eV nearly the same for both the Tl-and Bi-compounds. We conclude that these compounds are the charge transfer strongly-correlated metals.

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Calculation of Coulomb interaction strengths for 3dtransition metals and actinides

Cited by 121 publications

References 11 publications

Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

Dynamical coherent-potential approximation approach to excitation spectra in3dtransition metals

Photoemission Electronic States of Thallium- and Bismuth-Based Superconductors

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