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Volume change of bulk metals and metal clusters due to spin-polarization | | M. Payami
; | | Date: |
10 Oct 2000 | | Journal: | J. Phys.: Condens. Matter 13, 4129 (2001). | | Subject: | Materials Science; Atomic and Molecular Clusters | cond-mat.mtrl-sci physics.atm-clus | | Abstract: | The stabilized jellium model (SJM) provides us a method to calculate the volume changes of different simple metals as a function of the spin polarization, $zeta$, of the delocalized valence electrons. Our calculations show that for bulk metals, the equilibrium Wigner-Seitz (WS) radius, $ar r_s(zeta)$, is always a n increasing function of the polarization i.e., the volume of a bulk metal always increases as $zeta$ increases, and the rate of increasing is higher for higher electron density metals. Using the SJM along with the local spin density approximation, we have also calculated the equilibrium WS radius, $ar r_s(N,zeta)$, of spherical jellium clusters, at which the pressure on the cluster with given numbers of total electrons, $N$, and their spin configuration $zeta$ vanishes. Our calculations f or Cs, Na, and Al clusters show that $ar r_s(N,zeta)$ as a function of $zeta$ behaves differently depending on whether $N$ corresponds to a closed-shell or an open-shell cluster. For a closed-shell cluster, it is an increasing function of $zeta$ over the whole range $0lezetale 1$, whereas in open-shell clusters it has a decreasing behavior over the range $0lezetalezeta_0$, where $zeta_0$ is a polarization that the cluster has a configuration consistent with Hund’s first rule. The resu lts show that for all neutral clusters with ground state spin configuration, $zeta_0$, the inequality $ar r_s(N,zeta_0)lear r_s(0)$ always holds (self-compression) but, at some polarization $zeta_1>zeta_0$, the inequality changes the direction (self-expansion). However, the inequality $ar r_s(N,zeta)lear r_s(zeta)$ always holds and the equality is achieved in the limit $N oinfty$. | | Source: | arXiv, cond-mat/0010141 | | Services: | Forum | Review | PDF | Favorites | |
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