Self-consistent electronic structure of a vacancy in aluminum

Journal Article · Sun Nov 15 04:00:00 EST 1981 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.24.5445· OSTI ID:5937791

Chakraborty, B; Siegel, R W; Pickett, W E

The electronic structure of a vacancy in Al has been studied using a self-consistent pseudopotential scheme, in which the environment of the vacancy was simulated by a supercell containing 27 atomic sites. The charge-density perturbation due to the vacancy was found to be quite short ranged, indicating that the supercell used was large enough to effectively isolate individual vacancy potentials. At the center of the vacancy, the charge density was 0.27 electrons per atom; this value is compared with the results of previous calculations. The local densities of states at a vacancy and its first- and third-nearest-neighbor shells were investigated, and evidence for a vacancy-associated resonance state was found at approx.0.3 Ry below the Fermi energy. Finally, the vacancy formation energy was also calculated in the ideal (unrelaxed) structure using the G-space formalism for calculating total energies. A value of 1.9 eV was obtained; this is 2.9 times the experimental value. The effects of lattice relaxation, the supercell method, and defect potentials on the electronic structure and the resulting formation energy are discussed.

• Research Organization: Materials Science Laboratory, Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 5937791
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 24:10; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALUMINIUM
CHARGE DENSITY
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY-LEVEL DENSITY
METALS
POINT DEFECTS
POTENTIALS
RELAXATION
VACANCIES