Abstract
An ab-initio calculation for a carbon oxide molecule using the Green's function approach within the GW approximation was performed. We use an all-electron mixed-basis approach, where one wave function is expanded using both plane waves and atomic orbitals. This approach has an advantage to describe the wave function of a carbon and oxide, compared with a pseudopotential approach requiring higher cutoff energy. Obtaied GW quasiparticle energies are in good agreement with avairable experimental value and previous GW calculation.
Original language | English |
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Pages (from-to) | 1411-1413 |
Number of pages | 3 |
Journal | Materials Transactions |
Volume | 45 |
Issue number | 5 |
DOIs | |
Publication status | Published - 2004 May |
Keywords
- Carbon oxide
- Electron affinity
- Electron correlation
- First-principles
- GW approximation
- Ionization potential
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering