Ab initio investigation of the physical properties of Tl based chloroperovskites TlXCl3 (X = Ca and Cd)
| Autor: | Aurangzeb Khan, Mudasser Husain, Nasir Rahman, Shams U Zaman, Zahir Shah, Muhammad Arif, Ebenezer Bonyah, Syed Zulfiqar, Muhammad Saqib |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Bulk modulus Materials science Band gap Ab initio Analytical chemistry General Physics and Astronomy Physics::Optics 02 engineering and technology Crystal structure 021001 nanoscience & nanotechnology 01 natural sciences Optical conductivity lcsh:QC1-999 Lattice constant Attenuation coefficient 0103 physical sciences 0210 nano-technology Electronic band structure lcsh:Physics |
| Zdroj: | AIP Advances, Vol 11, Iss 1, Pp 015204-015204-7 (2021) |
| ISSN: | 2158-3226 |
| Popis: | This theoretical study is performed to investigate structural, elastic, and electronic properties as well as optical response to incident photons of thallium based chloroperovskite TlXCl3 (X = Ca and Cd) compounds. Both compounds have a stable crystal structure with optimized lattice constants ranging from 5.40 A to 5.26 A. The elastic parameters such as elastic constants, bulk modulus, anisotropy factor, Poisson’s ratio, and Pugh’s ratio are evaluated. Poisson’s ratio describes the ductile nature of these materials. The band structure and elemental contribution to different states for all the compounds are analyzed. Materials have a wide bandgap with indirect band nature. Optical parameters such as dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and optical conductivity are studied in the energy range of 0 eV–30 eV. The comparative results suggest that thallium based compounds are important to be used as scintillating materials and stimulate further experimental investigations of such compounds. |
| Databáze: | OpenAIRE |
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