Optoelectronic behavior of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (M = S, Se): A first principle study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43924317" target="_blank" >RIV/49777513:23640/14:43924317 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jallcom.2014.06.180" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2014.06.180</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2014.06.180" target="_blank" >10.1016/j.jallcom.2014.06.180</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Optoelectronic behavior of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (M = S, Se): A first principle study

Popis výsledku v původním jazyce

First principle calculations of electronic, Fermi surface, electronic charge density and optical properties of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (M = S, Se) are performed using full potential linear augmented plane wave (FP-LAPW) method within the frame work of density functional theory. Using mBJ method, the electronic band curves overlap at Fermi level and show metallic band structure for both compounds. The calculated densities of states (DOS) spectra show that the valence band is mainly attributed to Rb-p, Pd-d and S-s/p or Se-s/p states; conduction band is mainly attributed to Pd-d, U-f and S-p or Se-p/d states. From the electronic charge density spectrum, it is revealed that a strong covalent bond exists between Pd and S, and Pd or Se while charge transfer between U and S, U and Se, Rb and S, and Rb and Se atoms results in ionic bond nature. It is noted from Fermi surface calculations that both compounds comprise same number of fast velocity electrons but differs in slow

Název v anglickém jazyce

Optoelectronic behavior of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (M = S, Se): A first principle study

Popis výsledku anglicky

First principle calculations of electronic, Fermi surface, electronic charge density and optical properties of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (M = S, Se) are performed using full potential linear augmented plane wave (FP-LAPW) method within the frame work of density functional theory. Using mBJ method, the electronic band curves overlap at Fermi level and show metallic band structure for both compounds. The calculated densities of states (DOS) spectra show that the valence band is mainly attributed to Rb-p, Pd-d and S-s/p or Se-s/p states; conduction band is mainly attributed to Pd-d, U-f and S-p or Se-p/d states. From the electronic charge density spectrum, it is revealed that a strong covalent bond exists between Pd and S, and Pd or Se while charge transfer between U and S, U and Se, Rb and S, and Rb and Se atoms results in ionic bond nature. It is noted from Fermi surface calculations that both compounds comprise same number of fast velocity electrons but differs in slow

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

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

Rok uplatnění

2014

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

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Svazek periodika

615

Číslo periodika v rámci svazku

prosinec 2014

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

7

Strana od-do

507-513

Kód UT WoS článku

000342245700078

EID výsledku v databázi Scopus

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