The EPMD-LMTO program for electron-positron momentum density calculations in solids

被引：50

作者：

Barbiellini, B ^{[1
]}

Dugdale, SB

Jarlborg, T

机构：

[1] Northeastern Univ, Dept Phys, Boston, MA 02115 USA

[2] Univ Bristol, HH Wills Phys Lab, Bristol BS8 1TL, Avon, England

[3] Univ Geneva, DPMC, CH-1211 Geneva 4, Switzerland

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2003年 / 28卷 / 02期

关键词：

DFT; LMTO; positrons; X-ray scattering; momentum density;

D O I：

10.1016/S0927-0256(03)00114-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A package to calculate the momentum densities measured in positron annihilation and Compton scattering experiments is presented. The theoretical background to the method and the unique features of the package are explained. The application of the method to a variety of systems is illustrated with examples chosen to highlight how such calculations have been essential to the interpretation of the experiments. (C) 2003 Elsevier B.V. All rights reserved.

引用

收藏

页码：287 / 301

页数：15

相关论文

共 79 条

[1] USE OF A 2 CHANNELTRON COINCIDENCE IN A NEW LINE OF RESEARCH IN ATOMIC PHYSICS [J].

AMALDI, U ;

EGIDI, A ;

MARCONERO, R ;

PIZZELLA, G .

REVIEW OF SCIENTIFIC INSTRUMENTS, 1969, 40 (08) :1001-+

[2] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[3] CALCULATION OF POSITRON LIFETIMES IN BULK MATERIALS [J].

BARBIELLINI, B ;

GENOUD, P ;

JARLBORG, T .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (39) :7631-7640

[4] Calculation of positron states and annihilation in solids: A density-gradient-correction scheme [J].

Barbiellini, B ;

Puska, MJ ;

Korhonen, T ;

Harju, A ;

Torsti, T ;

Nieminen, RM .

PHYSICAL REVIEW B, 1996, 53 (24) :16201-16213

[5] Correlation effects for electron-positron momentum density in solids [J].

Barbiellini, B ;

Hakala, M ;

Puska, MJ ;

Nieminen, RM ;

Manuel, AA .

PHYSICAL REVIEW B, 1997, 56 (12) :7136-7142

[6] GRADIENT CORRECTION FOR POSITRON STATES IN SOLIDS [J].

BARBIELLINI, B ;

PUSKA, MJ ;

TORSTI, T ;

NIEMINEN, RM .

PHYSICAL REVIEW B, 1995, 51 (11) :7341-7344

[7] EFFECTS OF GRADIENT CORRECTIONS ON ELECTRONIC-STRUCTURE IN METALS [J].

BARBIELLINI, B ;

MORONI, EG ;

JARLBORG, T .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (37) :7597-7611

[8] A SIMPLE APPROACH TOWARDS NON-LOCAL POTENTIALS - THEORY AND APPLICATIONS [J].

BARBIELLINI, B ;

JARLBORG, T .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (45) :8865-8876

[9]

Barbiellini B, 2001, NEW DIRECTIONS IN ANTIMATTER CHEMISTRY AND PHYSICS, P127

[10] Treatment of correlation effects in electron momentum density: density functional theory and beyond [J].

Barbiellini, B ;

Bansil, A .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2001, 62 (12) :2181-2189

← 1 2 3 4 5 6 7 8 →