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Materials Chemistry and Physics, Vol.123, No.1, 343-346, 2010
Pressure effects on the phonon modes in beryllium chalcogenides
We report first-principles calculations of the structural, lattice-dynamical and dielectric properties for zinc-blend beryllium chalcogenides: BeS, BeSe, and BeTe. The ground state properties, such as the lattice structure and bulk modulus, are calculated using a plane wave pseudopotential method within the density functional theory. A linear response approach is employed in order to derive the high-frequency dielectric constants, Born effective charges and phonon frequencies. Furthermore, the pressure dependence of phonon modes is also detailed. (C) 2010 Elsevier B.V. All rights reserved.