Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885135" target="_blank" >RIV/60076658:12520/13:43885135 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0304885313002904" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0304885313002904</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2013.04.060" target="_blank" >10.1016/j.jmmm.2013.04.060</a>

Result language
angličtina
Original language name
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
Original language description
The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchangecorrelation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV,and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the
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
BH - Optics, masers and lasers
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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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