Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00328598" target="_blank" >RIV/68407700:21220/19:00328598 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.jallcom.2018.08.134" target="_blank" >https://doi.org/10.1016/j.jallcom.2018.08.134</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.08.134" target="_blank" >10.1016/j.jallcom.2018.08.134</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct

Popis výsledku v původním jazyce

The influence of phase transition on the electronic structure and the optical properties of BaThO3 is investigated by means of density functional theory. At room temperature BaThO3 is stable in the Pbnm phase, whereas it is stable in the Ibmm phase at high temperature. The transition from the Pbnm to the Ibmm phase cause a change in the band gap (E-g) nature from indirect to direct and a reduction by around 0.3 eV. The calculated E-g is about 4.9 eV (Pbnm) and 4.6 eV (Ibmm). The phase transition influences the k-dispersion of bands around the Fermi level and, hence, the effective masses resulting in increasing the mobility of the charge carrier and enhancing the charge transfer mechanism. The obtained optical properties clearly show the influence of phase transition on the electronic structure. It was noticed that moving from Pbnm -> Ibmm phase leads to shift the whole spectral structure towards lower energies by around 0.3 eV and increase the magnitudes of the optical components. It is found that the Pbnm and Ibmm phases exhibit negative uniaxial anisotropy and negative birefringence. (c) 2018 Elsevier B.V. All rights reserved.

Název v anglickém jazyce

Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct

Popis výsledku anglicky

The influence of phase transition on the electronic structure and the optical properties of BaThO3 is investigated by means of density functional theory. At room temperature BaThO3 is stable in the Pbnm phase, whereas it is stable in the Ibmm phase at high temperature. The transition from the Pbnm to the Ibmm phase cause a change in the band gap (E-g) nature from indirect to direct and a reduction by around 0.3 eV. The calculated E-g is about 4.9 eV (Pbnm) and 4.6 eV (Ibmm). The phase transition influences the k-dispersion of bands around the Fermi level and, hence, the effective masses resulting in increasing the mobility of the charge carrier and enhancing the charge transfer mechanism. The obtained optical properties clearly show the influence of phase transition on the electronic structure. It was noticed that moving from Pbnm -> Ibmm phase leads to shift the whole spectral structure towards lower energies by around 0.3 eV and increase the magnitudes of the optical components. It is found that the Pbnm and Ibmm phases exhibit negative uniaxial anisotropy and negative birefringence. (c) 2018 Elsevier B.V. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

1873-4669

Svazek periodika

771

Číslo periodika v rámci svazku

January

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

607-613

Kód UT WoS článku

000449621500078

EID výsledku v databázi Scopus

2-s2.0-85052959558