The dynamic matrix of simple metals is set up by evaluating the total electron energy to the third order in the electron-ion potential. In this way three body unpaired non central forces, arising from the off diagonal elements of the dielectric matrix are explicitly introduced.Since the usual on-Fermi-sphere approximation to a non local pseudopotential form factor gives a completely unreliable estimate of third order contributions and a full non local calculation is not feasible, we give a procedure to construct an average local potential, which disposes of most on the effects of non-locality and allows for a realistic contribution of the third-order corrections to lattice dynamics. We evaluate phonon frequencies and elastic constants for Li, Na, Al and Pb.
Third order perturbation theory and lattice dynamics of simple metals / Bertoni, Carlo Maria; V., Bortolani; C., Calandra; F., Nizzoli. - In: JOURNAL OF PHYSICS F. METAL PHYSICS. - ISSN 0305-4608. - STAMPA. - 4:(1974), pp. 19-38. [10.1088/0305-4608/4/1/005]
Third order perturbation theory and lattice dynamics of simple metals
BERTONI, Carlo Maria;
1974
Abstract
The dynamic matrix of simple metals is set up by evaluating the total electron energy to the third order in the electron-ion potential. In this way three body unpaired non central forces, arising from the off diagonal elements of the dielectric matrix are explicitly introduced.Since the usual on-Fermi-sphere approximation to a non local pseudopotential form factor gives a completely unreliable estimate of third order contributions and a full non local calculation is not feasible, we give a procedure to construct an average local potential, which disposes of most on the effects of non-locality and allows for a realistic contribution of the third-order corrections to lattice dynamics. We evaluate phonon frequencies and elastic constants for Li, Na, Al and Pb.Pubblicazioni consigliate
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