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

Result code in 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>
Alternative codes found
RIV/60076658:12520/14:43886658
Result on the web
<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>

Result language
angličtina
Original language name
Electronic structure, Fermi surface and optical properties of metallic compound Be-8(B-48)B-2
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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