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First-principles approach to insulators in finite electric fields
Ivo Souza1, Jorge Iñiguez, David Vanderbilt
1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA.
Physical Review Letters
|September 13, 2002
Summary
This study introduces a new method to calculate insulator response to electric fields, revealing Zener breakdown onset. The technique computes piezoelectric and dielectric properties of III-V semiconductors.
Area of Science:
- Solid-state physics
- Computational materials science
Background:
- Understanding insulator response to electric fields is crucial for semiconductor device design.
- Zener breakdown is a critical phenomenon limiting device performance.
Purpose of the Study:
- To develop a novel computational method for predicting insulator response to static electric fields.
- To investigate the onset of Zener breakdown using this new method.
- To calculate piezoelectric and nonlinear dielectric susceptibility tensors for III-V semiconductors.
Main Methods:
- Iterative minimization of an electric enthalpy functional.
- Utilizing occupied Bloch-like states on a uniform k-point grid.
- Identifying critical electric field (E(c)) where functional minima disappear.
Main Results:
- The method successfully computes insulator response to electric fields.
- A critical field (E(c)) inversely dependent on k-point density was identified.
- The disappearance of minima at E(c) accurately signals Zener breakdown onset.
- Piezoelectric and nonlinear dielectric susceptibility tensors for III-V semiconductors were computed.
Conclusions:
- The developed method provides an effective approach for calculating insulator electric field response.
- This technique offers insights into Zener breakdown mechanisms.
- The computation of material-specific tensors aids in semiconductor material development and device optimization.