Study of structural and electronic properties of intercalated CrTiS2 compound by density functional theory
https://doi.org/10.32523/ejpfm.2021050204
Abstract
In the present paper,we report the structural optimization of intercalated CrTiS2 compound by using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) through Quantum ESPRESSO code. All the computations are carried out by using an ultra soft pseudopotential. The effect of charge transfer from guest 3d transition metal Cr-atom to self-intercalated compound TiS2 has been studied. In electronic properties, the energy band structure, total density of states (TDOS), partial density of states (PDOS) and Fermi surface have carried out. From the energy band structure, we conclude that the TiS2 intercalated compound hasa small bandgap while the doped compound with guest Cr-atom has metallic behavior as shown form its overlapped band structure.
About the Authors
V. B. Parmar
Department of Physics UniversitySchool of Sciences Gujarat University
India
India
A. M. Vora
Department of Physics UniversitySchool of Sciences Gujarat University
India
India
References
1. N. Suzuki et al., J De Physique, Solid State Phys. C 8 (1998) 49201.
2. T. Matsushita et al., Phys. Rev. B 60 (1999) 1678.
3. Y. Ueda et al., Solid State Comm. 57 (1986) 839.
4. Y-S. Kim et al., Mat. Trans. Jim. 8 (2000) 1088.
5. Q. Yan-Bin et al., Phys. Lett. 24 (2007) 1050.
6. Y. Sharma et al., Adv. Mater. Lett. 6(4) (2015) 294-300.
7. V.B. Zala et al., AIP Conference proceedings 2100 (2019) 020027.
8. V.A. Dabhi et al., AIP Conference Proceedings 2224(1) (2020) 030003.
9. H.S. Patel et al., Springer proceedings in physics 236 (2019) 389-395.
10. H.S. Patel et al., AIP Conference Proceedings 2224(1) (2020) 030006.
11. V.B. Parmar and A.M. Vora, East Eur. J. Phys. 1 (2021) 93-98.
12. T. Yamasaki et al., J. Phys. C: Solid State Phys. 20 (1987) 395.
13. P. Giannozzi et al., J. Phys. Condens. Matter 21 (2009) 395502.
14. J.P. Perdew et al., Phys. Rev. B 48 (1993) 4978.
15. J.P. Perdew et al., Physical Review Letters 77 (1996) 3865.
16. http://www.quantum-espresso.org/pseudopotential.
17. P.K. Janert, Gnuplot in action: understanding data with graphs.
18. P.K. Janert, Journal of cheminformatics 3 (2011) 1.
19. A. Kokalj, Journal of Molecular Graphics and Modelling 17 (1999) 176-179.
20. C.M. Fang et al., Phys. Rev. B 56 (1997) 4455.
21. Q. Yan-Bin et al., Phys. Lett. 24 (2007) 1050.
22. W. Kohn and L.J Sham, Phys Rev. A140 (1965) 1133.
Review
For citations:
Parmar V.B., Vora A.M. Study of structural and electronic properties of intercalated CrTiS2 compound by density functional theory. Eurasian Journal of Physics and Functional Materials. 2021;5(2):116-125. https://doi.org/10.32523/ejpfm.2021050204
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