0000000000468113

AUTHOR

P. Ruleova

showing 2 related works from this author

Experimental and Theoretical Study of Bi2O2Se Under Compression

2018

[EN] We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between experiments and ab initio calculations is observed for the equation of state, the pressure coefficients of the Raman-active modes and the bandgap of the material. In particular, a detailed description of the vibrational properties is provided. Unlike other Sillen-type compounds which undergo a tetragonal to collapsed tetragonal pressure-induced phase transition at relatively low pressures, Bi2O2Se shows a remarkable structural stability up to 30 GPa; however, our res…

Phase transitionEquation of stateMaterials scienceequations of stateBand gap02 engineering and technology01 natural sciencesTetragonal crystal systemCondensed Matter::Materials ScienceAb initio quantum chemistry methodsbismuth compounds0103 physical sciencescalculationsPhysical and Theoretical Chemistry010306 general physicsCondensed matter physicsbusiness.industrystability021001 nanoscience & nanotechnologySurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergySemiconductorStructural stabilityFISICA APLICADAHardening (metallurgy)electronic properties0210 nano-technologybusiness
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Structural, vibrational and electrical study of compressed BiTeBr

2016

Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6–7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobilit…

DiffractionElectron mobilityPhase transitionMaterials sciencepolovodičeletadlovznikchemistry.chemical_elementMetoda rozšířené vlnasemiconductors02 engineering and technology01 natural sciencesBismuthpressureCondensed Matter::Materials Sciencesymbols.namesakeinitio molekulové dynamikyAb initio quantum chemistry methodsinitio molecular-dynamicsbasis-set0103 physical sciencesemergenceZákladem-setTopological orderphase010306 general physicstlakCondensed matter physicsbusiness.industrytransitionpřechodfáze021001 nanoscience & nanotechnologytotal-energy calculationsSemiconductorchemistryFISICA APLICADAaugmented-wave methodsymbolsplaneCelkové energetické výpočty0210 nano-technologybusinessRaman scattering
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