Ab initio study of deformed As, Sb, and Bi with an application to thin films

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Publikace nespadá pod Pedagogickou fakultu, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.
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ZOUHAR Martin ŠOB Mojmír

Rok publikování 2016
Druh Článek v odborném periodiku
Časopis / Zdroj Physical Review B
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
www http://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.184110
Doi http://dx.doi.org/10.1103/PhysRevB.94.184110
Obor Fyzika pevných látek a magnetismus
Klíčová slova AUGMENTED-WAVE METHOD; HIGH-PRESSURE; GROUP-15 ELEMENTS; LOCAL STABILITY; BISMUTH; PHASES; SI(111); 1ST-PRINCIPLES; TRANSFORMATION; ANTIMONY
Popis 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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