Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10145606" target="_blank" >RIV/00216208:11320/13:10145606 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.88.115315" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.88.115315</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.88.115315" target="_blank" >10.1103/PhysRevB.88.115315</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

Popis výsledku v původním jazyce

We present structural characterization of the wurtzite crystal structure of GaP nanowires, which were recently shown to have a direct electronic band gap. The structural parameters of the wurtzite phase do consist of two lattice parameters and one internal degree of freedom, determining the Ga-P bond length along the c direction. Using density functional theory calculations, we study the influence of the internal degree of freedom on the band structure. By synchrotron x-ray diffraction studies near theGa-K edge we determine the lattice parameters a = 3.8419 angstrom and c = 6.3353 angstrom as well as the internal degree of freedom u = 0.37385 with high accuracy. We find that different Ga-P bond lengths are not equal, in contrast to the case in the zinc blende bulk phase. As a result, a spontaneous polarization is predicted for wurtzite GaP.

Název v anglickém jazyce

Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

Popis výsledku anglicky

We present structural characterization of the wurtzite crystal structure of GaP nanowires, which were recently shown to have a direct electronic band gap. The structural parameters of the wurtzite phase do consist of two lattice parameters and one internal degree of freedom, determining the Ga-P bond length along the c direction. Using density functional theory calculations, we study the influence of the internal degree of freedom on the band structure. By synchrotron x-ray diffraction studies near theGa-K edge we determine the lattice parameters a = 3.8419 angstrom and c = 6.3353 angstrom as well as the internal degree of freedom u = 0.37385 with high accuracy. We find that different Ga-P bond lengths are not equal, in contrast to the case in the zinc blende bulk phase. As a result, a spontaneous polarization is predicted for wurtzite GaP.

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

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Physical Review B - Condensed Matter and Materials Physics

ISSN

1098-0121

e-ISSN

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Svazek periodika

88

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000325175600007

EID výsledku v databázi Scopus

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