0000000000086067

AUTHOR

Marco Arrigoni

showing 3 related works from this author

Use of site symmetry in supercell models of defective crystals: Polarons in CeO2

2017

The authors thank R. Merkle and G. W. Watson for stimulating discussions. E. K. also acknowledges partial financial support from the Russian Science Foundation for the study of charged defects under the project 14-43-00052. A. C. also acknowledges financial support from the University of Latvia Foundation (Arnis Riekstins's "MikroTik" donation). E. K. and D. G. express their gratitude to the High Performance Computer Centre in Stuttgart (HLRS, project DEFTD 12939) for the provided computer facilities whereas R. A. E. thanks the St. Petersburg State University Computer Center for assistance in high-performance calculations.

PhysicspolaronCondensed matter physicssite symmetryGeneral Physics and Astronomy02 engineering and technologyoxygen vacancy021001 nanoscience & nanotechnologyPolaron01 natural sciencesCrystallographic defectSymmetry (physics)Condensed Matter::Materials SciencePerfect crystalLinear combination of atomic orbitalsPosition (vector)Vacancy defect0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Wyckoff positionsPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyfirst principles calculationsCeO2
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Surface Segregation Entropy of Protons and Oxygen Vacancies in BaZrO3

2016

The perovskite BaZrO3 has attracted considerable attention in the recent decade due to its high temperature proton conducting properties, and possible application as electrolyte in intermediate temperature fuel cells and electrolyzers. In this contribution, we performed, for the first time, first-principles calculations of the phonon contribution to the defect thermodynamics of the ZrO2 terminated (001) surface of BaZrO3. The approach allows us to determine both the segregation enthalpy and entropy of defects, which we apply to two fundamental defects in BaZrO3; fully charged oxygen vacancies (vO••) and protonic defects (OHO•). The calculations show that both defects exhibit favorable segre…

ProtonChemistryPhononGeneral Chemical EngineeringEnthalpyThermodynamicschemistry.chemical_element02 engineering and technologyGeneral ChemistryElectrolyte010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesOxygen0104 chemical sciencesEntropy (classical thermodynamics)Materials ChemistryFuel cellsIntermediate temperature0210 nano-technologyChemistry of Materials
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Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO3 based on first principles phonon calculations.

2015

The structural, electronic and thermodynamic properties of neutral and positively doubly charged oxygen vacancies in BaZrO3 are addressed by first principles phonon calculations. The calculations are performed using two complementary first principles approaches and functionals; the linear combination of atomic orbitals (LCAO) within the hybrid Hartree–Fock and density functional theory formalism (HF-DFT), and the projector augmented plane wave approach (PAW) within DFT. Phonons are shown to contribute significantly to the formation energy of the charged oxygen vacancy at high temperatures (∼1 eV at 1000 K), due to both its large distortion of the local structure, and its large negative form…

PhysicsPhononPlane waveGeneral Physics and Astronomychemistry.chemical_elementOxygenRelative stabilityCondensed Matter::Materials SciencechemistryLinear combination of atomic orbitalsLattice (order)Vacancy defectDensity functional theoryPhysical and Theoretical ChemistryAtomic physicsPhysical chemistry chemical physics : PCCP
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