First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885111" target="_blank" >RIV/60076658:12520/13:43885111 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0304885313004423" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0304885313004423</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2013.06.021" target="_blank" >10.1016/j.jmmm.2013.06.021</a>

Result language
angličtina
Original language name
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)
Original language description
We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr(2)ZnA(2) (A=P, As and Sb) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel-Vosko GGA formalism (EV-GGA). Additionally, modified Becke-Johnson (mBJ) is also used to improve the band splitting results. The calculated band structure and density of states show that Sr(2)ZnA(2) compounds are metallic. The total DOS at Fermi level N(E-F) is 72.92, 73.06 and 33.47 states/eV and the bare electronic specific heat coefficient (gamma) is 12.64, 5.805 and 12.67 mJ/mol-K-2 for Sr2ZnP2, Sr2ZnAs2 and Sr2ZnSb2, respectively. The Fermi surface ofSr(2)ZnA(2) compounds is composed of two bands crossing along the Gamma-A direction of Brillouin zone. There exists a strong hybridization between Zn-p/s and Sb-d, Sb-p and Sr-d and also between Sr-s and Sr-p states. The bonding features
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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