Preasymptotic form of impurity screening in a metal

Alfred, Lake; Ostenburg, D. O. Van

doi:10.1016/0375-9601(67)90540-3

Cited by 44 publications

(4 citation statements)

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“…3 for a representative A,Cu alloy. Evidently Alfred and Van Ostenburg's [15] 8n(r) given by the last two terms of (10) deviates from the self-consistent calculations almost completely for r < 5 at. units.…”

Section: Electronic Charge Distributionmentioning

confidence: 84%

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Electronic structure of impurities in dilute alloys of Al

Mahajan

Prakash

1983

Physica Status Solidi (b)

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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

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Section: Electronic Charge Distributionmentioning

confidence: 84%

“…The parameters A, cp, B, and are evaluated in the same manner as done by Alfred and Van Ostenburg [15] and used then in (10) to obtain C and D by the method of least-squares fit.…”

Section: Electronic Charge Distributionmentioning

confidence: 99%

Electronic structure of impurities in dilute alloys of Al

Mahajan

Prakash

1983

Physica Status Solidi (b)

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“…Phase differences between the oscillations of the quadratic and linear response and also between the self-consistent and linear results at medium distances (see Fig. 2) are caused by different preasymptotic behaviour (already the linear response gives an term [24]) and must vanish a t large distances.…”

Section: ) F(e)(r) and F @ ) [ R )mentioning

confidence: 91%

Electron Density Distribution at Point Defects. Application of the Quadratic Response Theory

Heinrich

Paasch

1980

Physica Status Solidi (b)

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The static quadratic response theory of the electron gas including exchange and correlation corrections is applied to point defects. Induced electron densities, potentials, and screening lengths are calculated for a point charge and for a vacancy in the jellium. The results are compared with existing self-consistent calculations for these systems as a test for the reliability of the quadratic screening. In general a large part of the deficiency of the linear screening is removed already by the quadratic terms. The calculations presented here are a first step towards an ab initio inclusion of the host ion potentials in a non-linear screening of defects in simple metals.Die beziiglich Austausoh und Korrelation korrigierte Theorie der statischen quadratischen Response des Elektronengases wird auf Punktdefekte angewandt. Fur die Punktladung und die Monovakanz, beide eingebettet in das Jellium, werden induzierte Eiektronendichten, Potentiale und hbschirmlangen berechnet. Diese Ergebnisse werden mit existierenden selbstkonsistenten Ergebnissen verglichen. Es zeigt sich, daB der uberwiegende Teil des Unterschiedes zwischen der linearen Response und den selbstkonsistenten Ergebnissen durch die quadratische Response beseitigt wird. Die Rechnungen stellen einen ersten Schritt dar fur die ab initio-Berucksichtigung des Wirtsgitters bei der nichtlinearen Abschirmung von Punktdefekten in einfachen Metallen.

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“…propriately weighted wipe-out number /Brettell and Heeger 3/ The theoretical refinements reported in [25], which are thought to be negligible in the asymptotic region.…”

Section: The Transition Regionmentioning

confidence: 99%