Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

PHYSICA B-CONDENSED MATTER

ISSN

0921-4526

e-ISSN

—

Svazek periodika

545

Číslo periodika v rámci svazku

SEP 15 2018

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

69-75

Kód UT WoS článku

000449621100011

EID výsledku v databázi Scopus

2-s2.0-85048541729