Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43953331" target="_blank" >RIV/49777513:23640/18:43953331 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.physb.2018.05.041" target="_blank" >http://dx.doi.org/10.1016/j.physb.2018.05.041</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.physb.2018.05.041" target="_blank" >10.1016/j.physb.2018.05.041</a>
Alternative languages
Result language
angličtina
Original language name
Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals
Original language description
Using first principles density functional theory (DFT) calculation, the structural, electronic, optical and elastic properties of cubic Ca2Nb2O7 pyrochlore oxide is studied by highly accurate full potential augmented plane wave method with GGA+U approximation. The calculated lattice parameter is in good agreement with available experimental data. The electronic band structure calculations reveal that Ca2Nb2O7 has direct energy band. For the understanding of optical properties of Ca2Nb2O7, absorption coefficient, dielectric constant, energy loss function, reflectivity, refractive index, extension coefficient and optical conductivity are also calculated for 0-12 eV. A study of elastic properties for cubic pyrochlore oxide (Ca2Nb2O7) is also conducted within a frameowork of DFT calculations. The stress strain method is used for the determination of elastic constants (C-11, C-12 and C-44) in cubic phase. Hence, bulk, shear and Young's modulus along with Debye temperature, elastic anisotropy factors and Poisson's ratio are calculated successfully. Furthermore, pressure dependence of transverse and longitudinal wave velocities for cubic pyrochlore oxide (Ca2Nb2O7) are also calculated for the first time.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
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
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
PHYSICA B-CONDENSED MATTER
ISSN
0921-4526
e-ISSN
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Volume of the periodical
545
Issue of the periodical within the volume
SEP 15 2018
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
69-75
UT code for WoS article
000449621100011
EID of the result in the Scopus database
2-s2.0-85048541729