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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Computational Condensed Matter

ISSN

2352-2143

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

December 2019

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

"NESTRÁNKOVÁNO"

Kód UT WoS článku

000490421300008

EID výsledku v databázi Scopus

2-s2.0-85065607352