Szczegóły publikacji
Opis bibliograficzny
First-principles study of the electronic structure and bonding properties of $X_{8}C_{46}$ and $X_{8}B_{6}C_{40}$ (X: Li, Na, Mg, Ca) carbon clathrates / Andrzej KOLEŻYŃSKI, Wojciech SZCZYPKA // Journal of Electronic Materials ; ISSN 0361-5235. — 2016 — vol. 45 iss. 3, s. 1336–1345. — Bibliogr. s. 1345. — Publikacja dostępna online od: 2015-09-21. — 2015 international conference on Thermoelectrics : June 28–July 2, 2015, Dresden
Autorzy (2)
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 96531 |
|---|---|
| Data dodania do BaDAP | 2016-03-03 |
| Tekst źródłowy | URL |
| DOI | 10.1007/s11664-015-4028-6 |
| Rok publikacji | 2016 |
| Typ publikacji | referat w czasopiśmie |
| Otwarty dostęp |  |
| Creative Commons | |
| Czasopismo/seria | Journal of Electronic Materials |
Abstract
Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke–Johnson exchange–correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader’s quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.