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

J 2016

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

ZOUHAR, Martin a Mojmír ŠOB

Základní údaje

Originální název

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

Autoři

ZOUHAR, Martin a Mojmír ŠOB

Vydání

Physical Review B, College PK, AMER PHYSICAL SOC, 2016, 2469-9950

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.836

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14740/16:00092036

Organizační jednotka

Středoevropský technologický institut

Klíčová slova anglicky

AUGMENTED-WAVE METHOD; HIGH-PRESSURE; GROUP-15 ELEMENTS; LOCAL STABILITY; BISMUTH; PHASES; SI(111); 1ST-PRINCIPLES; TRANSFORMATION; ANTIMONY

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 6. 1. 2017 12:02, Mgr. Eva Špillingová

Anotace

V originále

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.

Návaznosti

EE2.3.30.0037, projekt VaV

Název: Zaměstnáním nejlepších mladých vědců k rozvoji mezinárodní spolupráce

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

ZOUHAR, Martin a Mojmír ŠOB. Ab initio study of deformed As, Sb, and Bi with an application to thin films. Physical Review B. College PK: AMER PHYSICAL SOC, 2016, roč. 94, č. 18, s. nestránkováno, 19 s. ISSN 2469-9950. Dostupné z: https://doi.org/10.1103/PhysRevB.94.184110.

@article{1362941,
   author = {Zouhar, Martin and Šob, Mojmír},
   article_location = {College PK},
   article_number = {18},
   doi = {https://doi.org/10.1103/PhysRevB.94.184110},
   keywords = {AUGMENTED-WAVE METHOD; HIGH-PRESSURE; GROUP-15 ELEMENTS; LOCAL STABILITY; BISMUTH; PHASES; SI(111); 1ST-PRINCIPLES; TRANSFORMATION; ANTIMONY},
   language = {eng},
   issn = {2469-9950},
   journal = {Physical Review B},
   title = {Ab initio study of deformed As, Sb, and Bi with an application to thin films},
   url = {http://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.184110},
   volume = {94},
   year = {2016}
}

TY  - JOUR
ID  - 1362941
AU  - Zouhar, Martin - Šob, Mojmír
PY  - 2016
TI  - Ab initio study of deformed As, Sb, and Bi with an application to thin films
JF  - Physical Review B
VL  - 94
IS  - 18
SP  - nestránkováno
EP  - nestránkováno
PB  - AMER PHYSICAL SOC
SN  - 24699950
KW  - AUGMENTED-WAVE METHOD
KW  - HIGH-PRESSURE
KW  - GROUP-15 ELEMENTS
KW  - LOCAL STABILITY
KW  - BISMUTH
KW  - PHASES
KW  - SI(111)
KW  - 1ST-PRINCIPLES
KW  - TRANSFORMATION
KW  - ANTIMONY
UR  - http://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.184110
L2  - http://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.184110
N2  - 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.
ER  -

ZOUHAR, Martin a Mojmír ŠOB. Ab initio study of deformed As, Sb, and Bi with an application to thin films. \textit{Physical Review B}. College PK: AMER PHYSICAL SOC, 2016, roč.~94, č.~18, s.~nestránkováno, 19 s. ISSN~2469-9950. Dostupné z: https://doi.org/10.1103/PhysRevB.94.184110.

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