First-principles study of atomic and electronic structures of amorphous HgTe

The atomic and electronic structures of amorphous-HgTe have been studied. We created a 128-atom and a 256-atom model structures from the first principle relaxation. The electronic properties are analyzed with electronic density of states. The geometry structures are discussed by RDF. It is shown that the density-functional methods in the generalized gradient approximation predict a band gap of 0.4-0.45 eV for amorphous HgTe, contrary to the negative band gap for crystalline HgTe.