Publication Date:
2015-03-11
Description:
Author(s): Churna Bhandari, Walter R. L. Lambrecht, and Mark van Schilfgaarde The electronic band structure of monolayer V 2 O 5 is examined in detail via quasiparticle self-consistent G W calculations. There is much interest currently for such layered systems, especially compared to the bulk. Sophisticated calculations like the ones done here can provide key information on the reasons why DFT calculations significantly overestimate or underestimate the band gap in such materials, a perennial issue. The lattice polarization is the major missing ingredient responsible for the discrepancy in this system. [Phys. Rev. B 91, 125116] Published Tue Mar 10, 2015
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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