Table of Contents
Journal of Computational Methods in Physics
Volume 2013 (2013), Article ID 879164, 6 pages
Research Article

The Effect of Pressure on Electronic and Magnetic Properties of MnAs Crystal

Physics Department, Isfahan University of Technology, Isfahan 8415683111, Iran

Received 18 June 2013; Revised 8 August 2013; Accepted 13 August 2013

Academic Editor: James Lutsko

Copyright © 2013 Farzad Moradiannejad et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The structural, electronic, and magnetic properties of MnAs crystal are studied. The WIEN2k code which uses a full-potential LAPW program based on density functional theory with GGA is used for the calculations. At first, the total energy of a MnAs crystal in different lattices is calculated and the corresponding - diagram is drawn for two different structures of MnAs. The effect of pressuring this crystal is determined. The calculations confirm that, MnAs has the NiAs-type structure at ambient pressure but transforms into the zinc-blend structure of a specific pressure value. Also, the electric field gradient (EFG) and hyperfine field (HFF) at the nuclear site of Mn and As are calculated. Finally, the effect of pressure on EFG and HFF is studied.