Li2SrTa2O7 compound: Theoretical study of electronic and optical propertıes
| Autor: | Murat Aycibin |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Multidisciplinary
Materials science Condensed matter physics Coordination number Electronic structure Li2SrTa2O7 Wıen2k Ruddlesden-Popper Phase General Engineering Mühendislik Electronic structure Molar absorptivity WIEN2k Condensed Matter::Materials Science Tetragonal crystal system Engineering Phase (matter) Condensed Matter::Strongly Correlated Electrons Orthorhombic crystal system Perovskite (structure) |
| Zdroj: | Volume: 32, Issue: 4 1283-1291 Gazi University Journal of Science |
| ISSN: | 2147-1762 |
| Popis: | The electronic structures and optical properties of Li2SrTa2O7 belongs Ruddlesden-Popper layered perovskite family are studied by first-principles self-consistent local density calculations in its orthorhombic and tetragonal phases. The exchange-correlation potential were introduced within a framework of the generalizedgradient approximation (GGA). In both phases, the conduction band minimum is at the zone center while the valance band is located at H and N high symmetry pointsfororthorhombicand tetragonal phases, respectively. The dynamic dielectric function, optical properties such as reflectance, refractivity and extinction coefficient for two phases are reported for energy range 0-50 eV. The variation in electronic and optical properties can be interpreted to attribute to higher symmetry, coordination number or Li, Sr and Ta atoms and packing density in tetragonal phase than in orthorhombic phase. |
| Databáze: | OpenAIRE |
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