In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fee structures allows us to prove that the transition from bcc to fee structure is a first-order transition. [S0163-1829(99)00617-7].
Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition / Carlesi, S; Franchini, Anna; Bortolani, Virginio; Martinelli, S.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 59:(1999), pp. 11716-11719. [10.1103/PhysRevB.59.11716]
Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition
FRANCHINI, Anna;BORTOLANI, Virginio;
1999
Abstract
In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fee structures allows us to prove that the transition from bcc to fee structure is a first-order transition. [S0163-1829(99)00617-7].
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