Electronic structure, Fermi surface and optical properties of metallic compound Be-8(B-48)B-2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F14%3A00216345" target="_blank" >RIV/68407700:21220/14:00216345 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12520/14:43886658

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmmm.2013.09.060" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2013.09.060</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2013.09.060" target="_blank" >10.1016/j.jmmm.2013.09.060</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure, Fermi surface and optical properties of metallic compound Be-8(B-48)B-2

Popis výsledku v původním jazyce

The band structure, density of states, electronic charge density, Fermi surface and optical properties for B-8( Be-48)B-2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B-8( Be-48)B-2 compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn-Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (Er). The density of states at Fermi energy, N(E-p), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(Er). These values are 164, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperat

Název v anglickém jazyce

Electronic structure, Fermi surface and optical properties of metallic compound Be-8(B-48)B-2

Popis výsledku anglicky

The band structure, density of states, electronic charge density, Fermi surface and optical properties for B-8( Be-48)B-2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B-8( Be-48)B-2 compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn-Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (Er). The density of states at Fermi energy, N(E-p), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(Er). These values are 164, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperat

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

2014

Číslo periodika v rámci svazku

351

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

98-103

Kód UT WoS článku

000327777700016

EID výsledku v databázi Scopus

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