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Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2

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Veröffentlicht/Copyright: 4. Mai 2017
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 231 Heft 7-8

Abstract

In many applications it has been found that the standard generalized gradient approximation (GGA) does not accurately describe weak chemical bond and electronic properties of solids containing transition metals. In this work, we have considered the intercalation material 1T-LixTiS2 (0≤x≤1) as a model system for the evaluation of the accuracy of GGA and corrected GGA with reference to the availabile experimental data. The influence of two different dispersion corrections (D3 and D-TS) and an on-site Coulomb repulsion term (GGA+U) on the calculated structural and electronic properties is tested. All calculations are based on the Perdew-Burke-Ernzerhof (PBE) functional. An effective U value of 3.5 eV is used for titanium. The deviation of the calculated lattice parameter c for TiS2 from experiment is reduced from 14 % with standard PBE to −2 % with PBE+U and Grimme’s D3 dispersion correction. 1T-TiS2 has a metallic ground state at PBE level whereas PBE+U predicts an indirect gap of 0.19 eV in agreement with experiment. The 7Li chemical shift and quadrupole coupling constants are in reasonable agreement with the experimental data only for PBE+U-D3. An activation energy of 0.4 eV is calculated with PBE+U-D3 for lithium migration via a tetrahedral interstitial site. This result is closer to experimental values than the migration barriers previously obtained at LDA level. The proposed method PBE+U-D3 gives a reasonable description of structural and electronic properties of 1T-LixTiS2 in the whole range 0≤x≤1.

Keywords: band structure; chemical shift; DFT+U; dispersion correction; Li ion diffusion; lithium titanium disulfide; migration barrier; quadrupole coupling constant

Acknowledgment

Support by the Deutsche Forschungsgemeinschaft (DFG) within the Research Unit 1277 (molife) and by Leibniz Universität IT Services (LUIS) is gratefully acknowledged. P. H. acknowledges personal funds within the program ‘Top Seven’ of the Faculty of Natural Sciences at Leibniz Universität Hannover.

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Received: 2016-10-18
Accepted: 2017-3-7
Published Online: 2017-5-4
Published in Print: 2017-7-26

©2017 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Mobility of Ions in Solids
  4. Solid-State NMR to Study Translational Li Ion Dynamics in Solids with Low-Dimensional Diffusion Pathways
  5. Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na2Ti3O7 and Li2Ti3O7
  6. Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2
  7. Diffusion Pathways and Activation Energies in Crystalline Lithium-Ion Conductors
  8. Lithium Mobility in Borate and Phosphate Glass Networks
  9. Effect of Particle Size and Pretreatment on the Conductivity of Glass Powder during Compaction
  10. On the Mechanisms of Chemical Intercalation of Lithium in Electrode Materials
  11. Nanostructured Ceramics: Ionic Transport and Electrochemical Activity
  12. Lithium Insertion into Mixed Phase Titania Nanotubes
  13. Slow Lithium Transport in Metal Oxides on the Nanoscale
  14. Local Ion Dynamics in Polycrystalline β-LiGaO2: A Solid-State NMR Study
  15. NMR Studies of Lithium Diffusion in Li3(NH2)2I Over Wide Range of Li+ Jump Rates
https://doi.org/10.1515/zpch-2016-0919
Schlagwörter für diesen Artikel
band structure; chemical shift; DFT+U; dispersion correction; Li ion diffusion; lithium titanium disulfide; migration barrier; quadrupole coupling constant

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Mobility of Ions in Solids
  4. Solid-State NMR to Study Translational Li Ion Dynamics in Solids with Low-Dimensional Diffusion Pathways
  5. Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na2Ti3O7 and Li2Ti3O7
  6. Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2
  7. Diffusion Pathways and Activation Energies in Crystalline Lithium-Ion Conductors
  8. Lithium Mobility in Borate and Phosphate Glass Networks
  9. Effect of Particle Size and Pretreatment on the Conductivity of Glass Powder during Compaction
  10. On the Mechanisms of Chemical Intercalation of Lithium in Electrode Materials
  11. Nanostructured Ceramics: Ionic Transport and Electrochemical Activity
  12. Lithium Insertion into Mixed Phase Titania Nanotubes
  13. Slow Lithium Transport in Metal Oxides on the Nanoscale
  14. Local Ion Dynamics in Polycrystalline β-LiGaO2: A Solid-State NMR Study
  15. NMR Studies of Lithium Diffusion in Li3(NH2)2I Over Wide Range of Li+ Jump Rates
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