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- W2078498013 abstract "The relationship between the bonding character and local lattice distortion in cubic ${mathrm{Li}}_{3}mathrm{Ga}{mathrm{N}}_{2}$ $({mathrm{Li}}_{3}mathrm{Al}{mathrm{N}}_{2})$, which is structurally analogous to zinc blende GaN (AlN) whose empty tetrahedral sites are filled with Li, is studied by the discrete variational (DV) $Xensuremath{alpha}$ method. The $mathrm{DV}text{ensuremath{-}}Xensuremath{alpha}$ simulation clarifies that the Li-N bonds in ${mathrm{Li}}_{3}mathrm{Ga}{mathrm{N}}_{2}$ $({mathrm{Li}}_{3}mathrm{Al}{mathrm{N}}_{2})$ are almost ionic, whereas the Ga-N (Al-N) bonds consist of a mixture of covalent and ionic characters. The simulation also shows that with increasing local lattice distortion arising from the difference in length between the Li-N and Ga-N (Al-N) bonds, the ionicity of the Ga-N (Al-N) bond increases, whereas the covalency of the Ga-N (Al-N) bond and the ionicity of the Li-N bond remain almost constant. The simulated dependencies of the energy gaps (${E}_{g}$'s) of ${mathrm{Li}}_{3}mathrm{Ga}{mathrm{N}}_{2}$ and ${mathrm{Li}}_{3}mathrm{Al}{mathrm{N}}_{2}$ on local lattice distortion are also reported, showing that the calculated ${E}_{g}$ of ${mathrm{Li}}_{3}mathrm{Ga}{mathrm{N}}_{2}$ approaches that of ${mathrm{Li}}_{3}mathrm{Al}{mathrm{N}}_{2}$. This similarity of the calculated ${E}_{g}$ correlates with the increase in the contribution of the $mathrm{Li}phantom{rule{0.2em}{0ex}}2p$ orbital components to the conduction band bottoms of both compounds. The difference in calculated ${E}_{g}$ $(ensuremath{Delta}{E}_{g}=0.4phantom{rule{0.3em}{0ex}}mathrm{eV})$ between the ${mathrm{Li}}_{3}mathrm{Ga}{mathrm{N}}_{2}$ and ${mathrm{Li}}_{3}mathrm{Al}{mathrm{N}}_{2}$ cluster models with actual local lattice distortions (9.3% for ${mathrm{Li}}_{3}mathrm{Ga}{mathrm{N}}_{2}$ and 12.6% for ${mathrm{Li}}_{3}mathrm{Al}{mathrm{N}}_{2}$) is consistent with the difference in experimental ${E}_{g}$ $(ensuremath{Delta}{E}_{g}=0.25phantom{rule{0.3em}{0ex}}mathrm{eV})$, suggesting that the small difference in experimental ${E}_{g}$ reflects the similarity of the ionicity of the Li-N bonds." @default.
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- W2078498013 date "2007-12-26" @default.
- W2078498013 modified "2023-09-23" @default.
- W2078498013 title "Modification of electronic structure induced by local lattice distortion inLi3GaN2andLi3AlN2: Simulation by a discrete variationalXαmethod" @default.
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- W2078498013 doi "https://doi.org/10.1103/physrevb.76.245124" @default.
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