Publication details
Ab initio study of deformed As, Sb, and Bi with an application to thin films
| Authors | |
|---|---|
| Year of publication | 2016 |
| Type | Article in Periodical |
| Magazine / Source | Physical Review B |
| MU Faculty or unit | |
| Citation | |
| Web | http://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.184110 |
| Doi | http://dx.doi.org/10.1103/PhysRevB.94.184110 |
| Field | Solid matter physics and magnetism |
| Keywords | AUGMENTED-WAVE METHOD; HIGH-PRESSURE; GROUP-15 ELEMENTS; LOCAL STABILITY; BISMUTH; PHASES; SI(111); 1ST-PRINCIPLES; TRANSFORMATION; ANTIMONY |
| Description | 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 electronic structures and total energies are calculated both within the generalized gradient approximation (GGA) and local-density approximation (LDA) to the exchange-correlation energy as well as with and without inclusion of the spin-orbit coupling (SOC). 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 thin films 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) thin films 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. |
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