Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43955016" target="_blank" >RIV/49777513:23640/19:43955016 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11025/34742" target="_blank" >http://hdl.handle.net/11025/34742</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2019.01.140" target="_blank" >10.1016/j.jallcom.2019.01.140</a>
Alternative languages
Result language
angličtina
Original language name
Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases
Original language description
Using first principles density functional theory (DFT) simulations, the structural, electronic, optical and elastic properties of CaTa2O6 oxide for cubic and orthorhombic phases are studied by highly accurate (FPLAPW) method within the GGA+U approximation. The calculated lattice parameters are consistent with available experimental data. The electronic band structure calculations have shown that the band gaps in CaTa2O6 are equal to 3.08 eV and 4.40 eV for the cubic and orthorhombic structures, respectively. For both the phases the main optical properties, e.g., absorption coefficient, dielectric constant, energy loss function, reflectivity are calculated and discussed in detail in the spectral range 0-14 eV. Cubic and orthorhombic phases exhibit significantly different optical characteristics. The electronic bonding characters of CaTa2O6 with different symmetries are explored via charge density distribution mapping. Strong covalent bonding character dominates in both the phases of CaTa2O6. Elastic properties of CaTa2O6 for cubic and orthorhombic phases are also investigated. The stress strain method is used for the determination of elastic constants in both the phases. The bulk modulus, shear modulus, Young's modulus, along with the important elastic anisotropy factors and Poisson's ratio are studied in detail.
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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>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
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Volume of the periodical
785
Issue of the periodical within the volume
MAY 15 2019
Country of publishing house
CH - SWITZERLAND
Number of pages
8
Pages from-to
232-239
UT code for WoS article
000460386900031
EID of the result in the Scopus database
2-s2.0-85060246474