Dresden 2017 – wissenschaftliches Programm
MM 30: Topical session: Interface-Controlled Microstructures: Mechanical Properties and Mechano-Chemical Coupling - Structure and Deformation II
MM 30.4: Vortrag
Dienstag, 21. März 2017, 12:30–12:45, BAR 205
Energetics of deformed As, Sb and Bi and local deformation of overlayers at interfaces with various substrates — Martin Zouhar1 and •Mojmir Sob1,2,3 — 1Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic — 2Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 3Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
We present a comprehensive density-functional theory study of total energy and structural properties of As, Sb and Bi in their A7 ground-state structure and in the bcc, fcc and simple cubic (sc) modifications. We also investigate continuous structural transitions between these structures. The total energies of deformed structures are displayed in contour plots as functions of selected structural parameters and/or atomic volume; these plots are then used for understanding and interpreting structural parameters of As, Sb and Bi overlayers on various substrates. Our calculated values of lattice parameters for (0001) thin films of Bi on Si(111) and Ge(111) substrates agree very well with available experimental data. In analogy with that, we suggest to investigate (0001) overlayers of As on Ti(0001), Co(0001), Zn(0001) and Rh(111) substrates, of Sb on C(0001), Zn(0001), Al(111), Ag(111) and Au(111) substrates and of Bi on Co(0001), Al(111), Rh(111), Ba(111) and Pb(111) substrates. For these cases, we also predict the lattice parameters of the films. A large part of our results are theoretical predictions which may motivate experimentalists for a deeper study of these systems.