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A density functional theory based analysis on the electronic, mechanical, and optical properties of cubic TiO2
, S. Chaudhury
Published in Elsevier Ltd
2019
Volume: 18
   
Pages: 596 - 605
Abstract
This paper presents an analysis on electronic, mechanical and optical properties of cubic titanium dioxide using Orthogonalized Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory. The structural property, namely lattice constant 'a', and the electronic properties such as, the band diagram, density of states (DOS) have been studied and analyzed. Whereas, the mechanical properties like, bulk moduli, Shear moduli, Young's Moduli, poison's ratio have also been investigated thoroughly. Moreover, optical properties such as refractive index, extinction co- efficient, reflectivity, absorption coefficient have been studied and analyzed thoroughly. The results are compared with previous theoretical and experimental results. It is found that, DFT based simulation produces results which are approximation to experimental results, whereas, the calculated values of elastic constants are better than the previous theoretical and experimental values. © 2019 Elsevier Ltd. All rights reserved. Selection and/or Peer-review under responsibility of International Conference on Nanotechnology: Ideas, Innovations & Initiatives-2017 (ICN:3i-2017).
About the journal
JournalData powered by TypesetMaterials Today: Proceedings
PublisherData powered by TypesetElsevier Ltd
ISSN22147853