Defect structure and vibrational states in Eu-doped cubic gadolinium oxide

Literature Information

Publication Date 2020-10-16
DOI 10.1039/D0CP04281A
Impact Factor 3.676
Authors

Alexey N. Kislov, Anatoly F. Zatsepin


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Abstract

We consider an effect of trivalent Eu impurities occupying two different crystallographic positions in cubic gadolinium oxide on its lattice structure and phonon spectrum. The numerical methods employed in the study take into account the shell model to describe interatomic interactions. Using cluster approach, the equilibrium lattice structures and phonon local symmetrized densities of states are calculated. The frequencies of resonant vibrations of various symmetry types induced by europium ions are determined using the Green function method. The participation of ions located around Eu impurities in the symmetrical resonant vibrations is discussed. The calculation results show that europium ions in two non-equivalent structural sites are responsible for the formation of the strongest Raman peak associated with the resonant vibrations at oxygen ions in doped Gd2O3.

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Front cover

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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