First-principles calculation of positron annihilation characteristics at metal vacancies

被引：63

作者：

Korhonen, T

Puska, MJ

Nieminen, RM

机构：

[1] Laboratory of Physics, Helsinki University of Technology

来源：

PHYSICAL REVIEW B | 1996年 / 54卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.54.15016

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Annihilation characteristics for positrons trapped at metal vacancies are calculated from first principles. The calculations are based on different implementations of the two-component density-functional theory, and different numerical methods to solve the ensuring Kohn-Sham equations have been employed. The convergence of the positron annihilation characteristics calculated within different schemes is discussed and the positron lifetimes obtained are compared with experiment.

引用

收藏

页码：15016 / 15024

页数：9

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共 45 条

[21] A METHOD OF CALCULATING KAPPA-DEPENDENT POSITRON STATES BASED ON THE FINITE-DIFFERENCE APPROXIMATION [J].

ISHIBASHI, S .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (06) :L71-L74

[22] NO ERROR IN THE TETRAHEDRON INTEGRATION SCHEME [J].

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1984, 29 (10) :5965-5965

[23] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].

JONES, RO ;

GUNNARSSON, O .

REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746

[24] VACANCY-FORMATION ENERGIES FOR FCC AND BCC TRANSITION-METALS [J].

KORHONEN, T ;

PUSKA, MJ ;

NIEMINEN, RM .

PHYSICAL REVIEW B, 1995, 51 (15) :9526-9532

[25] CHARGE-STATE-DEPENDENT RELAXATION AND POSITRON STATES AT VACANCY DEFECTS IN GAAS [J].

LAASONEN, K ;

ALATALO, M ;

PUSKA, MJ ;

NIEMINEN, RM .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (37) :7217-7224

[26] VARIATIONAL THEORY OF MULTICOMPONENT QUANTUM FLUIDS - AN APPLICATION TO POSITRON-ELECTRON PLASMAS AT T=O [J].

LANTTO, LJ .

PHYSICAL REVIEW B, 1987, 36 (10) :5160-5170

[27] VACANCIES STUDIED BY POSITRON-ANNIHILATION WITH HIGH-MOMENTUM CORE ELECTRONS [J].

LYNN, KG ;

DICKMAN, JE ;

BROWN, WL ;

ROBBINS, MF ;

BONDERUP, E .

PHYSICAL REVIEW B, 1979, 20 (09) :3566-3572

[28] ALL-ELECTRON 1ST-PRINCIPLES SUPERCELL TOTAL-ENERGY CALCULATION OF THE VACANCY FORMATION ENERGY IN ALUMINUM [J].

MEHL, MJ ;

KLEIN, BM .

PHYSICA B-CONDENSED MATTER, 1991, 172 (1-2) :211-215

[29] FAST FULL-POTENTIAL CALCULATIONS WITH A CONVERGED BASIS OF ATOM-CENTERED LINEAR MUFFIN-TIN ORBITALS - STRUCTURAL AND DYNAMIC PROPERTIES OF SILICON [J].

METHFESSEL, M ;

RODRIGUEZ, CO ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1989, 40 (03) :2009-2012

[30] ELASTIC-CONSTANTS AND PHONON FREQUENCIES OF SI CALCULATED BY A FAST FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL METHOD [J].

METHFESSEL, M .

PHYSICAL REVIEW B, 1988, 38 (02) :1537-1540

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