A database of structural energies of aluminium from ab initio calculations
I J Robertson; D I Thomson; V Heine; M C Payne; I J Robertson; Cavendish Lab., Cambridge Univ., UK; D I Thomson; Cavendish Lab., Cambridge Univ., UK; V Heine; Cavendish Lab., Cambridge Univ., UK; M C Payne; Cavendish Lab., Cambridge Univ., UK
Журнал:
Journal of Physics: Condensed Matter
Дата:
1994-11-14
Аннотация:
We present a database of 171 aluminium structures with coordination number ranging from 0 to 12 and nearest-neighbour distance from 2.0 AA to 5.7 AA. The purpose of the database is further to test and refine empirical and semi-empirical models of metallic bonding. Each structure is specified by the atomic positions and the unit cell used and a total energy per atom is given. Full details of the first-principles total energy calculations are given along with the estimated errors involved. Examples of densities of states are also given for a few of the structures.
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