6533b857fe1ef96bd12b3892
RESEARCH PRODUCT
Local structure of perovskites ReO3and ScF3with negative thermal expansion: interpretation beyond the quasiharmonic approximation
Alexei KuzminDmitry BocharovAleksandr KalinkoSergey PiskunovShehab E. AliShehab E. AliFrancesco RoccaJuris Puranssubject
History010304 chemical physicsBand gapChemistryAb initioCrystal structureElectronic structure01 natural sciencesThermal expansionComputer Science ApplicationsEducationCondensed Matter::Materials ScienceNegative thermal expansionAb initio quantum chemistry methodsLinear combination of atomic orbitals0103 physical sciencesAtomic physics010306 general physicsdescription
We propose an approach beyond the quasiharmonic approximation for interpretation of EXAFS and XRD data and for ab initio calculations of electronic and vibration properties of materials with negative thermal expansion. Ab initio electronic structure and lattice dynamics calculations for cubic and distorted ScF3 were performed using the linear combination of atomic orbitals (LCAO) method. The band gap obtained in calculations for ScF3 is equal to 10.54 eV and agree well with the expected value. The calculated infrared spectra of F displaced (FD) cubic ScF3 allow us to predict that its mean Sc-F-Sc angle within NTE deviates from 180 degree.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-05-01 | Journal of Physics: Conference Series |