6533b7d0fe1ef96bd125abb1
RESEARCH PRODUCT
Lattice dynamics of CuAlO2 under high pressure fromab initio calculations
Alfonso MuñozAlfredo SeguraNúria GarroD. Martínez-garcíaJean-claude ChervinJulio Pellicer-porresDongyoo KimPlácida Rodríguez-hernándezsubject
Phase transitionValence (chemistry)Condensed matter physicsPhononChemistryCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic MaterialsPseudopotentialsymbols.namesakeAb initio quantum chemistry methodssymbolsProjector augmented wave methodLocal-density approximationRaman scatteringdescription
The density functional perturbation theory is employed to study the vibrational properties of CuAlO 2 under pressure. The calculations are preformed using the pseudopotential wave method and the local density approximation for the exchange-correlation (XC) potential. The d electrons of Cu are treated as valence states. We present the phonon dispersion curves. Our results are in good agreement with the available experimental Raman scattering experiments. Ab initio calculations show the presence of a dynamical instability, possibly related with the experimentally observed phase transition.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-01-01 | physica status solidi (b) |