This title appears in the Scientific Report : 2020 

Density functional and classical simulations of liquid and glassy selenium
Kalikka, J.
Akola, Jaakko / Jones, R. O. (Corresponding author) / Schober, H. R.
Quanten-Theorie der Materialien; PGI-1
Theoretische Nanoelektronik; PGI-2
Physical review / B, 102 (2020) 10, S. 104202
Woodbury, NY Inst. 2020
10.1103/PhysRevB.102.104202
Journal Article
Controlling Collective States
OpenAccess
OpenAccess
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.102.104202 in citations.
Please use the identifier: http://hdl.handle.net/2128/25715 in citations.
Molecular dynamics simulations of liquid and glassy selenium have been carried out using density functional (400–773 K, 600 atoms) and classical force field (290–500 K, 5488 atoms) methods. Structural features (structure factors, pair distribution functions, bond lengths, bond and dihedral angles, cavities) and dynamical properties (diffusion coefficients, power spectra, sound velocity, collective excitations, bond lifetimes) agree well with experimental data where available. The structures are predominantly chainlike, with a small fraction of rings with a range of sizes, and large cavity volumes lead to flexible chains. It is striking that the density functional simulations show very few Se8 rings at 600 K and below.