6533b852fe1ef96bd12aa35b
RESEARCH PRODUCT
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
Alexei KuzminJuris PuransDmitry BocharovYu. RafalskijMatthias Kracksubject
Materials scienceGeneral Computer ScienceGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyCP2K010402 general chemistry01 natural sciencesMolecular physicsNegative thermal expansionchemistry.chemical_compoundLattice constantNegative thermal expansion:NATURAL SCIENCES:Physics [Research Subject Categories]General Materials ScienceScF3Condensed Matter - Materials ScienceExtended X-ray absorption fine structureAb initio molecular dynamicsMaterials Science (cond-mat.mtrl-sci)General ChemistryAtmospheric temperature range021001 nanoscience & nanotechnologyScandium fluoride0104 chemical sciencesEXAFSComputational MathematicsMolecular geometrychemistryMechanics of MaterialsSupercell (crystal)0210 nano-technologyCP2Kdescription
The authors sincerely thank S. Ali, A. Kalinko, and F. Rocca for providing experimental EXAFS data, as well as M. Isupova, V. Kashcheyevs, and A. I. Popov for stimulating discussions. Financial support provided by project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged by D.B. A.K and J.P. would like to thank the support of the Latvian Council of Science project No. lzp-2018/2–0353.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-02-24 |