6533b85afe1ef96bd12b97fa
RESEARCH PRODUCT
First-principles LCAO study of phonons in NiWO4
Aleksandr KalinkoRobert A. EvarestovAlexei Kuzminsubject
PhysicsCondensed matter physicsPhononPhysicsQC1-999phononsStructure (category theory)General Physics and Astronomylcao02 engineering and technologyElectronic structureelectronic structure021001 nanoscience & nanotechnology01 natural sciencesLinear combination of atomic orbitalsniwo40103 physical sciencesAntiferromagnetismCondensed Matter::Strongly Correlated Electrons010306 general physics0210 nano-technologytungstatesdescription
Abstract The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO4 have been studied using first-principles spin-polarized LCAO calculations based on the hybrid Hartree-Fock (HF)/density functional (DFT) scheme. The influence of different percentages of HF contribution, i.e. different correlation strength, on the structure and phonon frequencies has been investigated and compared with the available experimental data.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-04-01 | Open Physics |