Real space method for the electronic structure of one-dimensional periodic systems.
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.
Han
Jiaxin
J
Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
Tiago
Murilo L
ML
Chan
T-L
TL
Chelikowsky
James R
JR