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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Extending Hirshfeld-I to bulk and periodic materials
Danny E P Vanpoucke1, Patrick Bultinck, Isabel Van Driessche
1SCRiPTS Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, Gent 9000, Belgium. danny.vanpoucke@ugent.be
Journal of Computational Chemistry
|August 29, 2012
Summary
This study extends the Hirshfeld-I method for calculating atomic charges to periodic systems, offering accurate results for both molecules and solids like diamond and graphite.
Area of Science:
- Quantum Chemistry
- Solid-State Physics
- Computational Materials Science
Background:
- The iterative Hirshfeld-I method is widely used for calculating atomic charges in molecules.
- Applying this method to periodic systems (solids) presents unique challenges.
- Accurate charge distribution analysis is crucial for understanding material properties.
Purpose of the Study:
- To extend the iterative Hirshfeld-I method to handle periodic systems.
- To enable accurate calculation of atomic charges and charge transfer in bulk materials.
- To provide a versatile method independent of specific quantum chemical codes.
Main Methods:
- Implementation of the Hirshfeld-I method for periodic systems using precalculated pseudopotential-based electron densities.
- Utilizing grids of electron densities for code independence.
- Addressing the conceptual and technical challenges of anionic reference densities in plane wave basis sets.
Main Results:
- High-quality results obtained for both molecular and periodic systems, including ceria, diamond, and graphite.
- Demonstrated independence of the method from the underlying solid-state or quantum chemical code.
- Successful handling of the delocalization problem for anionic reference densities.
Conclusions:
- The extended Hirshfeld-I method provides a robust approach for charge analysis in periodic systems.
- This method facilitates the calculation of atomic charges and charge transfer in bulk materials.
- The approach offers a versatile and accurate tool for computational materials science research.
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