Electron and positron response to atomic defects in solids: A theoretical study of the monovacancy and divacancy in aluminum

Journal Article · Fri Apr 15 04:00:00 EST 1983 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.27.4535· OSTI ID:6100089

Chakraborty, B; Siegel, R W

A formalism for self-consistently calculating the response of electrons and positrons to atomic defects in solids is presented. The formalism can be used with either the Green's-function or supercell method for calculating defect characteristics, and is of general applicability. With the use of this formalism and the self-consistent pseudopotential scheme within a supercell, the electronic structure and positron states and annihilation characteristics associated with the monovacancy and divacancy in aluminum have been studied. The sensitivity of the calculated monovacancy electronic structure and formation energy to the type of ionic pseudopotential used is also examined. Finally, the possibilities for using positron-annihilation spectroscopy to study the electronic structure of vacancylike defects are considered.

• Research Organization: Materials Science and Technology Division, Argonne National Laboratory, Argonne, Illinois 60439
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6100089
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 27:8; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALUMINIUM
ANNIHILATION
ANTILEPTONS
ANTIMATTER
ANTIPARTICLES
BASIC INTERACTIONS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTROMAGNETIC INTERACTIONS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
FUNCTIONS
INTERACTIONS
LEPTONS
METALS
POINT DEFECTS
POSITRONS
RESPONSE FUNCTIONS
VACANCIES