First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F14%3A43886655" target="_blank" >RIV/60076658:12520/14:43886655 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0304885313007300" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0304885313007300</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1010/j.jmmm.2013.10.009" target="_blank" >10.1010/j.jmmm.2013.10.009</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals

Popis výsledku v původním jazyce

The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave (FPLAPW) method. The exchange and correlation potential is treated by the local density approximation (LDA) and generalized-gradient approximation (GGA), in addition the Engel-Vosko (EV-GGA) formalism was also applied. The OFT calculations show that these compounds have metallic origin. The contribution of different bands was analyzed horn total and partial density of states curves. The values of the density of states at Fermi energy (N(E-F)) for ThCu5In (ThCu5Sn) is 1.75 (1.63) states/eV unit cell. The bare electronic specific heatcoefficient (gamma) is found to be equal to 0.30 and 028 mJ/mol-K-2 for ThCu5In and ThCu5Sn, respectively. The Fermi surface of ThCu5In/ThCu5Sn is composed of three/four bands crossing along the R-Gamma direction. The bonding features are

Název v anglickém jazyce

First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals

Popis výsledku anglicky

The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave (FPLAPW) method. The exchange and correlation potential is treated by the local density approximation (LDA) and generalized-gradient approximation (GGA), in addition the Engel-Vosko (EV-GGA) formalism was also applied. The OFT calculations show that these compounds have metallic origin. The contribution of different bands was analyzed horn total and partial density of states curves. The values of the density of states at Fermi energy (N(E-F)) for ThCu5In (ThCu5Sn) is 1.75 (1.63) states/eV unit cell. The bare electronic specific heatcoefficient (gamma) is found to be equal to 0.30 and 028 mJ/mol-K-2 for ThCu5In and ThCu5Sn, respectively. The Fermi surface of ThCu5In/ThCu5Sn is composed of three/four bands crossing along the R-Gamma direction. The bonding features are

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

352

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

72-80

Kód UT WoS článku

000327784600013

EID výsledku v databázi Scopus

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