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- W2321330271 abstract "The relative stability between the ${P6}_{3}/m$ and ${P6}_{3}$ structures of ensuremath{beta}-silicon nitride $(ensuremath{beta}ensuremath{-}{mathrm{Si}}_{3}{mathrm{N}}_{4})$ crystal has been examined using the ab initio pseudopotential method. We have performed the relaxation of atomic positions in the unit cell according to the Hellmann-Feynman forces for several sets of lattice constants around the experimental ones. For each set of lattice constants, the ${P6}_{3}/m$ structure is naturally recovered through the relaxation from the ${P6}_{3}$ initial configurations. There exist no energy minima of the ${P6}_{3}$ structure for the examined sets of lattice parameters. Thus it is concluded that the ground-state structure of $ensuremath{beta}ensuremath{-}{mathrm{Si}}_{3}{mathrm{N}}_{4}$ has ${P6}_{3}/m$ symmetry contrary to a recent orthogonalized-linear combination of atomic orbitals calculation. However, the energy increases by the displacements of the z coordinates of N atoms constituting a coplanar configuration on the (0001) plane are very small. This should be concerned with the conflicting experimental observations." @default.
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- W2321330271 date "2002-02-13" @default.
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- W2321330271 title "Relative stability of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>P</mml:mi><mml:mn>6</mml:mn><mml:mn /></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>/</mml:mo><mml:mi>m</mml:mi></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>P</mml:mi><mml:mn>6</mml:mn><mml:mn /></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:…" @default.
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- W2321330271 doi "https://doi.org/10.1103/physrevb.65.092104" @default.
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