Welcome to the homepage of Prof. Kan-Hao Xue!

We are a research group under the ISMD Lab (Institute of Information Storage Materials and Devices), School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, P. R. China.

Our main reseach goal is to use theoretical approaches for better understanding of the electronic device behaviors, for designing new functional materials, and for multiscale simulation of electrochemical and electronic devices.

New! Online LDA(GGA)-1/2 and shLDA(shGGA)-1/2 calculations available!

Apr 11 2021: shDFT-1/2 for ABINIT: a beta version of the DFT-1/2 and shDFT-1/2 functionalities for the ABINIT package has been put online. Right now only the ONCVPSP-PBE norm-conserving pseudopotentials are supported.

Aug 26 2020: Fixed the file compression problem in shDFT-1/2 module: the zip file does not contain unnecessary file paths any more.

Aug 12 2020: Server transferred successfully.
Selected Researches

Education Background

 Ph. D. Electrical Engineering, University of Colorado, Colorado Springs (USA) 2010
  Outstanding Graduate Student (1 per Department)  
 M.S.E.E. Microelectronics, Tsinghua University (Beijing, China) 2007
  Outstanding Master Graduate of Tsinghua University in 2007 (53 out of 3,768)  
 B.S.E.E. Electronics Engineering, Tsinghua University (Beijing, China) 2004

Contact Information

  Kan-Hao Xue
  Full Professor
  School of Optical and Electronic Information
  Huazhong University of Science and Technology
  1037 Luoyu Road, 430074 Wuhan, China
  Email: xkh at hust.edu.cn
We have applied the density functional theory a lot in our calculations. However, it is well-known that for insulators the band gaps tend to be greatly underestimated by LDA/GGA approximations. For device-level simulation, it is also necessary to establish supercells with more than 500 atoms. Thanks to Prof. L. G. Ferreira and coworkers, the LDA-1/2 (or GGA-1/2) self-energy correction method is extremely powerful in calculating the electronic structures of normal semiconductors (without strong electron correlation effect).

An improved version of LDA-1/2 has been developed for covalent semiconductors, named shell LDA-1/2, or shLDA-1/2 for short.

Our website affords online shLDA-1/2 self-energy correction service.