ZIB

Hits per page

hit 1 - 1 | 1 hit

Sorting

Electronic Resource

A tight-binding method for the evaluation of the total energy of large systems (1995)

Mehl, M. J. ; Papaconstantopoulos, D. A. ; Cohen, R. E.

Springer

International journal of thermophysics 16 (1995), S. 503-510

add to mindlist on the mindlist

Details

ISSN: 1572-9567

Keywords: copper ; first-principles calculations ; gold ; metals ; molybdenum ; niobium ; silver ; tight binding ; vacancy-formation energy

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: Abstract A new tight-binding total energy method, suitable for the description of atomic systems containing hundreds of atoms, is described, The method is applied to the calculation of the vacancy-fonnation energy in the noble metals and several transition metals, The method agrees reasonably well with experiment, even though no information about the vacancies was used in constructing the tight-binding Hamiltonian.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01441916

Permalink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit