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Rigid ion lattice energy minimization

Since this approach does not account for long-range electrostatic potentials present in the extended material, the second approach chosen was the rigid-ion lattice energy minimization technique, widely used in solid-state chemistry. This method is based on the use of electrostatic potentials, as well as Born repulsion and bond-bending potentials parametrized such that computed atom—atom distances and angles and other material properties, such as, for instance, elastic constants, are well reproduced for related materials. In our case, parameters were chosen to fit a-quartz. [Pg.619]


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Energy lattice

Energy minimization

Ion energies

Lattices lattice energy

Minimizing energy

Rigid ion

Rigid ion lattice energy minimization calculations

Rigid lattice

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