A systematic DFT study of structure and electronic properties of titanium dioxide

A systematic DFT study of structure and electronic properties of titanium dioxide

<p dir="ltr">DFT functionals are of paramount importance for an accurate electronic and structural description of transition metal systems. In this work, a systematic analysis using some well‐known and commonly used DFT functionals is performed. A comparison of the structural and ene...

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Bibliographic Details
Main Author: Asma Marzouk (1980166) (author)
Other Authors: Konstantinos D. Papavasileiou (1471420) (author), Loukas D. Peristeras (4926331) (author), Leendert Bezemer (21841784) (author), Alexander P. van Bavel (8408541) (author), Prathamesh M. Shenai (21841787) (author), Ioannis G. Economou (559797) (author)
Published: 2024
Subjects:
Chemical sciences
Physical chemistry
Engineering
Materials engineering
anatase (101) surface
bulk material
density functional theory
electronic properties
rutile (110) surface
titanium dioxide
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