6533b833fe1ef96bd129c011
RESEARCH PRODUCT
FIRST-PRINCIPLES LCAO CALCULATIONS ON 5D TRANSITION METAL OXIDES: ELECTRONIC AND PHONON PROPERTIES
M. V. LosevAlexei KuzminAleksandr KalinkoRobert A. EvarestovJuris Puranssubject
Materials sciencePhononElectronic structureCrystal structureCondensed Matter PhysicsQuantum chemistryMolecular physicsElectronic Optical and Magnetic MaterialsCondensed Matter::Materials Sciencechemistry.chemical_compoundsymbols.namesakeRhenium trioxideTransition metalchemistryControl and Systems EngineeringLinear combination of atomic orbitalsMaterials ChemistryCeramics and CompositessymbolsCondensed Matter::Strongly Correlated ElectronsElectrical and Electronic EngineeringRaman spectroscopydescription
ABSTRACT First-principles quantum chemistry calculations within the periodic linear combination of atomic orbitals (LCAO) formalism have been used to probe electronic and phonon properties of crystalline 5d transition metal oxides ReO3, ZnWO4 and CaWO4. The obtained equilibrium crystal structure is in good agreement with known crystallographic data. Rhenium trioxide is correctly predicted to be a metal, whereas both tungstates—a wide gap insulating compounds. The phonon frequencies, calculated by the frozen phonon method, agree rather well with those obtained by infrared and Raman spectroscopies.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-10-22 | Integrated Ferroelectrics |