Core hole effect on topological band order in cubic semiconductors: A first-principles study

¹ School of Physics, Beijing Institute of Technology - Beijing 100081, China
² College of Science, Henan Institute of Engineering - Zhengzhou 451191, China
³ Department of Physics, Beijing Normal University - Beijing 100875, China

^(a) wxfeng@bit.edu.cn (corresponding author)
^(b) ygyao@bit.edu.cn (corresponding author)

Received: 27 January 2014
Accepted: 11 April 2014

Abstract

High-energy x-ray beams can excite the inner-shell electrons out of the sample and simultaneously leave behind core holes. Using first-principles calculations, we investigate the core hole effect on the topological band order in cubic semiconductors Ge and InSb. The band orders around the Fermi level are significantly changed by the presence of core holes, and consequently a topological phase transition from trivial to nontrivial states occurs with the increasing of the density of the core hole. Our work reveals an underlying relation between the core hole effect and the topological band order. It also provides a novel method for engineering three-dimensional topological insulators by optical means.