Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Phase transition in BaThO3 from Pbnm to Ibmm turn the fundamental energy band gap from indirect to direct
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20501 - Materials engineering
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Alloys and Compounds
ISSN
0925-8388
e-ISSN
1873-4669
Volume of the periodical
771
Issue of the periodical within the volume
January
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
607-613
UT code for WoS article
000449621500078
EID of the result in the Scopus database
2-s2.0-85052959558