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Literature DB >> 9996375

Density-functional calculation of effective Coulomb interactions in metals.

Abstract

Year: 1991 PMID： 9996375 DOI： 10.1103/physrevb.43.7570

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

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8 in total

1. Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.

Authors: Matthew J Lyle; Chris J Pickard; Richard J Needs
Journal: Proc Natl Acad Sci U S A Date: 2015-05-19 Impact factor: 11.205

2. 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

3. 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

4. Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations.

Authors: Shanshan Li; Fang Bian; Xinge Wu; Lele Sun; Hongwei Yang; Xiangying Meng; Gaowu Qin
Journal: Materials (Basel) Date: 2022-05-22 Impact factor: 3.748

5. Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga_1-xMn_xP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

Authors: Amel Laref; Abeer AlMudlej; Slimane Laref; Jun Tao Yang; Yong-Chen Xiong; Shi Jun Luo
Journal: Materials (Basel) Date: 2017-07-07 Impact factor: 3.623

Density-functional calculation of effective Coulomb interactions in metals.

1. Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures.

2. 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.

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

4. Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations.

5. Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga_1-xMn_xP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

6. Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure.

7. Strong-correlated behavior of 4f electrons and 4f5d hybridization in PrO₂.

8. Near 100% CO selectivity in nanoscaled iron-based oxygen carriers for chemical looping methane partial oxidation.