Real space method for the electronic structure of one-dimensional periodic systems
Abstract
We present a real space pseudopotential method for calculating the electronic structure of one-dimensional periodic systems such as nanowires. As an application of this method, we examine H-passivated Si nanowires. The band structure and heat of formation of the Si nanowires are presented and compared to plane wave methods. Our method is able to offer the same accuracy as the traditional plane wave methods but offers a number of computational advantages such as faster convergence for heteropolar nanowires.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- October 2008
- DOI:
- 10.1063/1.2988316
- Bibcode:
- 2008JChPh.129n4109H
- Keywords:
-
- 71.15.Dx;
- 71.20.Mq;
- 73.21.Hb;
- Computational methodology;
- Elemental semiconductors;
- Quantum wires