CLUSTER METHOD MULTIPLE SCATTERING CALCULATIONS OF DENSITY OF STATES OF LIQUID TRANSITION METALS, RARE EARTH METALS AND THEIR ALLOYS

J. KELLER, J. FRITZ, A. GARRITZ
1974 Le Journal de Physique Colloques  
RCsumC. -La methode de diffusion multiple est utilisQ pour etudier des amas d'atomes de Fe, Co, Ni, Cu, Sr, Ba, Ce, Cu-Ni et Ce-Co. Les amas ont une geometrie correspondant soit B l'etat liquide, soit a 1'6tat solide. Dans le << Cluster Method Approach D, nous faisons un calcul exact des proprietes de diffusion des amas et une approximation des proprietes de diffusion du reste du systkme entourant I'amas. Les resultats sont capables de dkcrire certaines propriktes experimentales des systkmes
more » ... ls. Nous presentons les densites d'6tats et les dkphasages et discutons leur relation avecl'experience. Nous en concluons que la methode des amas est applicable a I'ttude de la matikre condenske et specialement aux solides amorphes, liquides et aux solides cristallins contenant un grand nombre d'atomes par cellule unite. Abstract. -The cluster method approach to compute electronic properties of condensed matter has been applied to study the electronic density of states of solid and liquid Fe, Co, Ni, Cu, Sr, Ba, Ce and the Cu-Ni, Ce-Co alloys. The results are in excellent agreement with the observed properties of the liquid metals and alloys. The computed phase-shifts and density of states are presented and the correlation with observed properties discussed. We conclude that our method is a practical and dependable approximation to study the electronic properties of condensed matter, especially suited for amorphous solids and liquids and for crystalline solids with a large number of atoms per unit cell. Article published online by EDP Sciences and available at http://dx.
doi:10.1051/jphyscol:1974471 fatcat:z7bko2as3ranxeul64od5qk4p4