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- W2087871757 abstract "Interactions between monovalent cations and anions are common in ternary AIBIIIC2VI chalcopyrite crystals, and are known to significantly influence their electronic behaviors. Density functional theory was used to investigate the effect of monovalent cations on the electronic, optical, and lattice dynamic properties of XInSe2 (X = Cu, Ag, Li) compounds. It follows that the electronic configurations of X ions, as well as the interactions between X ions and InSe4 groups, are responsible for the different electronic and optical properties of XInSe2. The special lattice dynamic properties of LiInSe2 are mainly related to the smaller cationic masses of Li cations, whereas the high ionicity of Li–Se bonds leads to the anomalistic declines of the A1 and A2 modes and the greater LO/TO splitting of the upper phonon polar modes." @default.
- W2087871757 created "2016-06-24" @default.
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- W2087871757 date "2011-06-01" @default.
- W2087871757 modified "2023-10-15" @default.
- W2087871757 title "Computational insight into the effect of monovalent cations on the electronic, optical, and lattice dynamic properties of XInSe2 (X = Cu, Ag, Li)" @default.
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- W2087871757 doi "https://doi.org/10.1063/1.3592238" @default.
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