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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
Pseudopotential and structural effects on electronic properties in transition metal oxides using Wannier functions
1Technische Universität Berlin, Conductivity and Catalysis Lab Hardenbergstr. 40 10623 Berlin Germany oeztuerk@tu-berlin.de peter.kraus@tu-berlin.de.
RSC Advances
|June 10, 2026
Summary
Pseudopotential choice has minimal impact on electronic properties of transition metal oxides. Experimental atomic structures, not relaxed ones, yield more accurate electrical conductivity results when using Wannier functions for calculations.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Materials Science
Background:
- First-principles calculations are crucial for predicting material properties.
- Pseudopotential choice and atomic structure representation can influence computational accuracy.
- Transition metal oxides exhibit diverse electronic and magnetic behaviors.
Purpose of the Study:
- To investigate the impact of pseudopotential libraries on electronic transport properties.
- To assess the influence of atomic structure (experimental vs. relaxed) on computed properties.
- To evaluate the reliability of Wannier functions for electronic transport calculations.
Main Methods:
- Comparison of six pseudopotential libraries for transition metal oxides.
- Calculation of band gap, high-frequency permittivity, and electrical conductivity.
- Utilizing Wannier functions for electronic transport property calculations.
- Validation against literature data and experimental values.
Main Results:
- Pseudopotential choice showed negligible effects on band gap, permittivity, and conductivity.
- Wannier functions proved reliable and accurate for complex systems across pseudopotential libraries.
- Experimental atomic structures provided more accurate intrinsic conductivity than relaxed structures.
Conclusions:
- Wannier functions are a robust tool for benchmarking electronic transport properties.
- Atomic structure choice significantly impacts electrical conductivity calculations.
- Pseudopotential selection is less critical than atomic structure for these properties.
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