First-principles study of electronic states in Mg{sub 2}C
Journal Article
·
· AIP Conference Proceedings
- Department of Physics, Government Polytechnic College, Dungarpur-314001 (India)
- Department of Physics, B.N. P.G. College, Udaipur-313001 (India)
- Department of Physics, M.L. Sukhadia University, Udaipur-313001 (India)
The electronic properties of magnesium methanide Mg{sub 2}C are reported. Investigations are carried out applying the linear combination of atomic orbitals method. After settling ground state of the antifluorite structure the electronic band structure calculations are undertaken using PBE-GGA exchange and correlation functional and PBE0 hybrid functional. All calculations show that Mg{sub 2}C has indirect band gap with conduction band minimum at Γ and valence band maximum at the X point. The values of band gap from PBE and the PBE0 are 2.05 and 3.46 eV respectively. In comparison to beryllium methanide the electronic bands are flat suggesting ionic nature of bonding.
- OSTI ID:
- 22591242
- Journal Information:
- AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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