6533b872fe1ef96bd12d3819
RESEARCH PRODUCT
Ab initio study of the mechanical and electronic properties of scheelite-type XWO4(X = Ca, Sr, Ba) compounds
Daniel ErrandoneaA. BouhemadouS. Bin-omranS. MaabedA. BenmakhloufM. BouchenafaA. Bentabetsubject
Materials sciencebusiness.industryBand gapAb initioThermodynamicsStatistical and Nonlinear Physics02 engineering and technologyCrystal structure021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural scienceschemistry.chemical_compoundSemiconductorchemistryAb initio quantum chemistry methodsScheelite0103 physical sciences010306 general physics0210 nano-technologybusinessElectronic band structureElastic modulusdescription
The structural, mechanical, and electronic properties of scheelite-type CaWO4, SrWO4, and BaWO4 have been investigated using density-functional theory (DFT) within the generalized-gradient approximation (GGA). In particular, we have studied the effect of pressure in the crystal structure, elastic constants [Formula: see text], elastic moduli ([Formula: see text], [Formula: see text] and [Formula: see text]), and elastic anisotropy. We have also investigated the band structure of the three studied compounds and the effect of pressure in their electronic bandgap. The obtained results compare well with experimental results regarding the high-pressure (HP) behavior of the crystal structure. The reported calculations allow us to get a better understanding of effects caused by compression on scheelite-type oxides and to predict the HP response of physical properties of importance for different technological applications.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-05-10 | International Journal of Modern Physics B |