Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd2Zr2O7 in Fd-3m and Pmma Phases

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00362296" target="_blank" >RIV/68407700:21220/22:00362296 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.3390/molecules27175711" target="_blank" >https://doi.org/10.3390/molecules27175711</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/molecules27175711" target="_blank" >10.3390/molecules27175711</a>

Result language

angličtina

Original language name

Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd2Zr2O7 in Fd-3m and Pmma Phases

Original language description

Rare-earth zirconate pyrochlores (RE2Zr2O7) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic properties of rare-earth zirconates Nd2Zr2O7 in both, i.e., for spin up and spin down states, via the use of first-principles density functional theory (DFT) procedure. To obtain the desired optoelectronic properties, we used a highly accurate method called full-potential linearized augmented plane wave (FPLAPW) within the generalized gradient approximation (GGA), parametrized with Hubbard potential U as an exchange-correlation function. The band gaps predicted for Nd2Zr2O7 were of the order 2.4 eV and 2.5 eV in Fd-3m and Pmma symmetrical phases, respectively. For both the phases, our research involved a complete examination of the optical properties of Nd2Zr2O7, including extinction coefficient, absorption coefficient, energy loss, function, reflectivity, refractive index, and real optical conductivity, analyzed in the spectral range from 0.0 eV to 14 eV. The calculated optical properties in both phases showed a considerable spin-dependent effect. The electronic bonding characteristics of different species in Nd2Zr2O7 within the two crystal symmetries were explored via the density distribution mapping of charge.

Czech name

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Czech description

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Type

J_imp - 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)

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Molecules

ISSN

1420-3049

e-ISSN

1420-3049

Volume of the periodical

27

Issue of the periodical within the volume

17

Country of publishing house

CH - SWITZERLAND

Number of pages

17

Pages from-to

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UT code for WoS article

000851737000001

EID of the result in the Scopus database

2-s2.0-85137546601