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First principles prediction of geometrical, electronic, mechanical, thermodynamic, optical and photocatalytic properties of RaZrO3 scrutinized by DFT investigation

Md. Rajib Munshi, Md. Al Masud, Mahbubur Rahman, Mst. Reba Khatun, Md. Faruk Mian

2023Computational Condensed Matter12 citationsDOI

Topics & Concepts

Density functional theoryMulliken population analysisMaterials scienceCrystal (programming language)Band gapPhotocatalysisPopulationThermalDensity of statesVisible spectrumAnisotropyChemical physicsOptoelectronicsComputational chemistryThermodynamicsChemistryCondensed matter physicsOpticsCatalysisPhysicsOrganic chemistryComputer scienceDemographyProgramming languageSociologyChalcogenide Semiconductor Thin FilmsZnO doping and propertiesAdvanced Photocatalysis Techniques
First principles prediction of geometrical, electronic, mechanical, thermodynamic, optical and photocatalytic properties of RaZrO3 scrutinized by DFT investigation | Litcius