Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases

Popis výsledku v původním jazyce

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&apos;s modulus, along with the important elastic anisotropy factors and Poisson&apos;s ratio are studied in detail.

Název v anglickém jazyce

Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases

Popis výsledku anglicky

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&apos;s modulus, along with the important elastic anisotropy factors and Poisson&apos;s ratio are studied in detail.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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

2019

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

—

Svazek periodika

785

Číslo periodika v rámci svazku

MAY 15 2019

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

8

Strana od-do

232-239

Kód UT WoS článku

000460386900031

EID výsledku v databázi Scopus

2-s2.0-85060246474