Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study

J. Akola,1,2,3,* P. Jóvári,4 I. Kaban,5,6 I. Voleská,7 J. Kolář,7 T. Wágner,7 and R. O. Jones2,8 1Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland 2Peter Grünberg Institut PGI-1 and JARA/HPC, Forschungszentrum Jülich, D-52425 Jülich, Germany 3COMP Centre of Excellence, Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland 4Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary 5Institute of Materials Science, TU Dresden, D-01062 Dresden, Germany 6Institute for Complex Materials, IFW Dresden, P.O. Box 270116, D-01171 Dresden, Germany 7Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Náměsti Československých legii 565, CZ-53210 Pardubice, Czech Republic 8German Research School for Simulation Sciences, FZ Jülich, D-52425 Jülich, Germany (Received 9 December 2013; revised manuscript received 4 February 2014; published 24 February 2014)