Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO3

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43958553" target="_blank" >RIV/49777513:23640/19:43958553 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.cocom.2019.e00396" target="_blank" >https://doi.org/10.1016/j.cocom.2019.e00396</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cocom.2019.e00396" target="_blank" >10.1016/j.cocom.2019.e00396</a>

Result language
angličtina
Original language name
Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO3
Original language description
To apprehend the electronic structures and related physical quantities such as Fermi surface, and optical properties of the perovskite LaPdO3 system, we employed the full potential linearized augmented plane wave method. The existence of rare-earth (La) and the actinide element (Pd) has implied to include the Hubbard correction and spin-orbit coupling. We reported the electronic density states calculations and the related optical properties as well as the Fermi surface. The near-Fermi valence bands are mainly composed of La-p/d states and show a substantial overlapping with the conduction band, proving a metallic nature of the perovskite. The Fermi surfaces, comprises of the disconnected electronic-like pockets and hole-like pockets situated around Z. The optical properties were also discussed to complete the optoelectronic structure description.
Czech name
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Czech description
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Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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