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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&apos;s modulus along with Debye temperature, elastic anisotropy factors and Poisson&apos;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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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