Electronic structure of impurities in dilute alloys of Al

Abstract

Self-consistent ,nonlinear screening calculations for point-ion nonmagnetic impurities in jellium are made using the Hohenberg-Iiohn and Kohn-Sham density functional formalism. The Friedel criterion is used t o estimate the effective impurity valency and the Blatt correction is used for the size effect. The impurity induced charge densities in the A1 matrix are calculated and an analytical expression, valid in both the preasymptotic and asymptotic regions is proposed. The net impurity effective charges are calculated and it is found that the matrix makes a substantial charge transfer in the impurity cell for all the alloys except AJMg and @Sn. The estimated residual resistivities agree fairly well with available experimental data.Selbstkonsistente, nichtlineare Abschirmrechnungen werden fur nichtmagnetische Punktionen-Storstellen in Jellium mit dem Hohenberg-Kohn-und Kohn-Sham-Dichtef~inktionalformalismus durchgefuhrt. Das Friedelsche Kriterium wird benutzt, um die effektive Storstellenvalenz zu berechnen und die Korrektur yon Blatt fiir den GroSeneffekt. Die storstelleninduzierten Ladungsdichten in der Al-Matrix werden berechnet und ein analytischer Ausdruck vorgeschlagen, der sowohl im praasymptotischen als auch im asymptotischen Bereich gultig ist. Die effektiven Nettoladungen der Storstellen werden berechnet und es wird gefunden, daR die Matrix einen wesentlichen Ladungstransfer in die Storstellenzelle fur alle Legierungen aul3er AJMg und &Sn liefert. Die berechneten Restwiderstande stimmen aiemlich gut mit verfiigbaren experimentellen Daten

Quantum diffusion of muons and muonium atoms in solids

“…As noted already in Eq. (25), the potential originating from the electron-density oscillations around impurities is as large as U o ϳ300 K in Al (Mahajan and Prakash, 1983). Thus at low T we are dealing with the temperature-dependent trapping radius [Eq.…”

Alloying effect on the electronic structure of aluminium

“…Also, the virtual bound state in AI-Mn alloys has been discussed with the aid of an electron-tunnelling experiment (Terns and Ginsberg 1983). In addition, it is well known 0953-8984/91/356817 + 12 $03.50 @ 1991 IOP Publishing Ltd that 3d transition-metal impurities induce a Friedel charge-oscillation in aluminium (Lautenschlsger and Mrosan 1979, Lautenschlager and Plummer 1979, Mahajan and Prakash 1983).…”