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Updated: May 17, 2026
09:41
Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
Published on: May 29, 2018
Structure-dependent interatomic dispersion coefficients in oxides with maximally localized Wannier functions
Sergey V Sukhomlinov1, Konstantin S Smirnov
1Laboratoire de Spectrochimie Infrarouge et Raman (LASIR), CNRS, Université Lille 1-Sciences et Technologies, F-59655 Villeneuve d'Ascq, France.
Summary
This study calculates interatomic C(6) dispersion coefficients for SiO(2) and ZrO(2) using maximally localized Wannier functions (MLWFs). Results show C(6) varies significantly, especially C6(OO), impacting polarizable force field development for oxide materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Background:
- Accurate interatomic dispersion coefficients are crucial for atomistic simulations of materials.
- Previous methods for calculating C(6) coefficients in oxides faced challenges in electron density partitioning.
Purpose of the Study:
- To compute interatomic C(6) dispersion coefficients for crystalline and amorphous SiO(2) and ZrO(2).
- To investigate the variation of C(6) coefficients across different oxide structures and compositions.
- To establish correlations between atomic characteristics and dispersion coefficients for developing improved force fields.
Main Methods:
- Utilized the Silvestrelli approach based on maximally localized Wannier functions (MLWFs) to partition electron density.
- Developed a modified method condensing MLWFs to effective atomic orbitals for pairwise C(6) coefficient calculation.
- Analyzed atomic characteristics like self-atom dispersion coefficients and oxide ion polarizability.
Main Results:
- Obtained C(6) dispersion coefficients for SiO(2) and ZrO(2) structures, showing significant variations.
- The oxygen-oxygen C(6) coefficient (C6(OO)) exhibited the largest variation, being twice as large in ZrO(2) as in SiO(2).
- Correlated atomic properties (self-dispersion, polarizability) with structural parameters (bond length, coordination number) and oxygen atom charge, linking them to electron confinement.
Conclusions:
- The calculated C(6) coefficients vary significantly between and within oxide compounds.
- Electron confinement due to electrostatic potential influences atomic polarizability and dispersion coefficients.
- The findings provide essential data for developing accurate polarizable force fields for oxide materials modeling.
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