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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F16%3A00468483" target="_blank" >RIV/68081723:_____/16:00468483 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14740/16:00092036

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.94.184110" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.94.184110</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.94.184110" target="_blank" >10.1103/PhysRevB.94.184110</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

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Svazek periodika

94

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

19

Strana od-do

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Kód UT WoS článku

000388816200003

EID výsledku v databázi Scopus

2-s2.0-84999019274