Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes

Kotzian, Manfred; Rösch, Notker; Zerner, Michael C.

doi:10.1007/bf01118562

Cited by 102 publications

(54 citation statements)

References 57 publications

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“…77 in addition to the LDA+ U-like treatment for DFTB. Using spin DFTB and a 4f spin-orbit constant of 2234 cm −1 , with the Er magnetic moment in the a plane, 63 we find that the sevenfold degenerate localized gap levels shown in Fig. 2 in the gap are split into four filled and three empty nondegenerate levels which remain in the gap spanning a range of ϳ700 meV.…”

Section: B Substitutional Er Gamentioning

confidence: 93%

Efficient tight-binding approach for the study of strongly correlated systems

et al. 2007

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In this work, we present results from self-consistent charge density functional based tight-binding ͑DFTB͒ calculational scheme, including local-density approximation +U ͑LDA+U͒ and simplified self-interactioncorrected-like potentials for the simulation of systems with localized strongly correlated electrons. This approach attempts to combine the efficiency of tight binding with the accuracy of more sophisticated ab initio methods and allows treatment of highly correlated electrons for very large systems. This is particularly interesting for the case of rare earths in GaN, where dilute amount of rare earth ions is used. In this work, we show the results of test calculations on bulk ErN and on the substitutional Er Ga in wurtzite GaN, which we choose as representatives of bulk and point defects in solids with strongly correlated electrons. We find that ErN is a half metal in the ferromagnetic phase and that the substitutional Er Ga in wurtzite GaN has C 3v symmetry. These examples show that the DFTB approach reproduces well the results of more demanding calculation schemes with a very low computational cost, making it suitable for the study of extended systems beyond the capabilities of density functional theory.

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Section: B Substitutional Er Gamentioning

confidence: 93%

Efficient tight-binding approach for the study of strongly correlated systems

et al. 2007

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“…Ž . An indication that nonrelativistic ⌳⌺ or LS coupling together with a scalar-relativistic framework provides a reasonable model for ground and low-lying states of systems containing Gd was w x given by the work of Kotzian et al 24 . These authors calculated the electronic states of GdO using their intermediate neglect of differential overlap approach, which was adapted for spec-Ž .…”

Section: Methodsmentioning

confidence: 99%

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)

Dolg

Liu

Kalvoda

2000

Int. J. Quant. Chem.

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Gadolinium high-spin diatomics with first-and second-row elements of groups 15᎐17 as well as the gadolinium dimer were studied by fully relativistic density functional and scalar relativistic ab initio pseudopotential configuration interaction calculations. Bond lengths, binding energies, vibrational frequencies, dipole moments, and charge distributions are presented for the ground and low-lying excited states. In addition, the different contributions of the 4 f shell to chemical bonding in wavefunction-based and density-based calculations are investigated.

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“…[6,7,10] The optical spectroscopy was treated by Wybourne et al [13] The conspicuous magnetic and optical properties of lanthanide compounds involve the 4f shell. However, it has been known for a while, from both non-empirical [14][15][16][17][18] and semi-empirical [19][20][21] calculations, that the main Ln atomic orbitals that participate in covalent chemical bonds are the 6s and 5d and, to some extent, the 6p. Finding the degree to which the various orbitals are involved requires more extended studies by using multi-configurational quantum chemical methods.…”

Section: Introductionmentioning

confidence: 99%

Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH₂⁺ (Ln=Sc, Y, La–Lu)

Roos

Pyykkö

2009

Chemistry A European J

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Quasi-relativistic Douglas-Kroll CASPT2 calculations are reported for the title molecules, mainly to provide primary data for a fit of double-bond covalent radii. Indeed, a well-developed sigma(2)pi(2) double bond is identified in all cases. For Eu and Yb, however, it is an excited state. The main valence orbitals of all Ln ions are 6s and 5d. In the sigma bonds, more 5d than 6s character is found at the Ln. The Ln=C bond lengths show a systematic lanthanide contraction of 13 pm from La to Lu. An agostic symmetry breaking is demonstrated for Ce but its effect on the Ln-C length is small.

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Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes

Cited by 102 publications

References 57 publications

Efficient tight-binding approach for the study of strongly correlated systems

Efficient tight-binding approach for the study of strongly correlated systems

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)

Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH₂⁺ (Ln=Sc, Y, La–Lu)

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Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes

Cited by 102 publications

References 57 publications

Efficient tight-binding approach for the study of strongly correlated systems

Efficient tight-binding approach for the study of strongly correlated systems

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)

Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH2+ (Ln=Sc, Y, La–Lu)

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Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH₂⁺ (Ln=Sc, Y, La–Lu)