We present a first-principles calculation of the lattice dynamics of Be. The dynamical matrix is set up by evaluating the total electron energy up to third-order in the electron-ion pseudopotential. In this way we are able to describe the three-body forces, which are essential in reproducing the experimental data.
Three-body forces in the lattice dynamics of Beryllium / Bertoni, Carlo Maria; V., Bortolani; C., Calandra; F., Nizzoli. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 31:(1973), pp. 1466-1469. [10.1103/PhysRevLett.31.1466]
Three-body forces in the lattice dynamics of Beryllium
BERTONI, Carlo Maria;
1973
Abstract
We present a first-principles calculation of the lattice dynamics of Be. The dynamical matrix is set up by evaluating the total electron energy up to third-order in the electron-ion pseudopotential. In this way we are able to describe the three-body forces, which are essential in reproducing the experimental data.
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