Optoelectronic properties of Nd3+ doped CaTa2O6: Insights from the GGA plus U calculations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F21%3A43962273" target="_blank" >RIV/49777513:23640/21:43962273 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.ijleo.2020.165270" target="_blank" >https://doi.org/10.1016/j.ijleo.2020.165270</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ijleo.2020.165270" target="_blank" >10.1016/j.ijleo.2020.165270</a>

Result language

angličtina

Original language name

Optoelectronic properties of Nd3+ doped CaTa2O6: Insights from the GGA plus U calculations

Original language description

The current work is a study of optoelectronic properties of Nd3+ doped CaTa2O6 using the FP-LAPW (full potential-linear augmented plane wave) method as implemented within the WIEN-2k code. The GGA (generalized gradient approximation) has been used as E-XC (exchange-correlation) functional for the calculations of electronic and optical properties with Hubbard correction. The optimized crystal structure shows close agreement with experimental results. In order to ensure the accuracy of the electronic band structure and optoelectronic properties, we have used the effective Hubbard parameter &quot;U&quot; for the 4f-electrons of the Nd atom. Electronic band structure study shows the semiconducting nature with a direct band gap. The VBM (valance band maximum) and CBM (conduction band minimum) are located at the Gamma-point of the Brillouin zone. Optical properties were studied by taking into account the interband transitions. A number of optical transition levels have been found. We have evaluated various optical constants, like the absorption coefficient, reflectivity, energy loss function and refractive index as function of incident photon energy. Both band structure and optical parameters have been investigated for up and down electron spin configurations. Nd3+ doped CaTa2O6 possesses high degree of spin symmetry, except at low energy, and absorbs ultraviolet photons strongly and weakly reflects photons in the infrared and visible energies. These optical characteristics can be useful for optoelectronic device applications.

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

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

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

Publication year

2021

Confidentiality

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

Name of the periodical

OPTIK

ISSN

0030-4026

e-ISSN

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Volume of the periodical

225

Issue of the periodical within the volume

JAN 1 2021

Country of publishing house

DE - GERMANY

Number of pages

9

Pages from-to

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UT code for WoS article

000598791300001

EID of the result in the Scopus database

2-s2.0-85092615810