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Literature DB >> 9976082

Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb.

Abstract

Year: 1994 PMID： 9976082 DOI： 10.1103/physrevb.50.16861

Source DB: PubMed Journal: Phys Rev B Condens Matter ISSN： 0163-1829

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20 in total

1. Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds.

Authors: Stepan Stepanovic; Rui Lai; Marcus Elstner; Maja Gruden; Pablo Garcia-Fernandez; Qiang Cui
Journal: Phys Chem Chem Phys Date: 2020-12-07 Impact factor: 3.676

2. A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin.

Authors: Justin E Elenewski; John C Hackett
Journal: J Chem Phys Date: 2012-09-28 Impact factor: 3.488

3. CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations.

Authors: Walter G Reimers; Miguel A Baltanás; María M Branda
Journal: J Mol Model Date: 2014-06-07 Impact factor: 1.810

4. Enhanced C-H bond activation by tuning the local environment of surface lattice oxygen of MoO₃.

Authors: Chenggong Jiang; Xin Chang; Xianhui Wang; Zhi-Jian Zhao; Jinlong Gong
Journal: Chem Sci Date: 2022-05-17 Impact factor: 9.969

5. The most incompressible metal osmium at static pressures above 750 gigapascals.

Authors: L Dubrovinsky; N Dubrovinskaia; E Bykova; M Bykov; V Prakapenka; C Prescher; K Glazyrin; H-P Liermann; M Hanfland; M Ekholm; Q Feng; L V Pourovskii; M I Katsnelson; J M Wills; I A Abrikosov
Journal: Nature Date: 2015-08-24 Impact factor: 49.962

Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb.

1. Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds.

2. A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin.

3. CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations.

4. Enhanced C-H bond activation by tuning the local environment of surface lattice oxygen of MoO₃.

5. The most incompressible metal osmium at static pressures above 750 gigapascals.

6. Enhanced photoelectrical response of thermodynamically epitaxial organic crystals at the two-dimensional limit.

7. Quantum anomalous Hall effect and tunable topological states in 3d transition metals doped silicene.

8. The d-p band-inversion topological insulator in bismuth-based skutterudites.

9. Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te).

10. The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals.