The influence of both coordination number and lattice constant on the nonmetal to metal transition

Citation
In. Yakovkin et Pa. Dowben, The influence of both coordination number and lattice constant on the nonmetal to metal transition, J CHEM PHYS, 112(17), 2000, pp. 7622-7626
Citations number
45
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
112
Issue
17
Year of publication
2000
Pages
7622 - 7626
Database
ISI
SICI code
0021-9606(20000501)112:17<7622:TIOBCN>2.0.ZU;2-D
Abstract
We show that both coordination and lattice constant can have an important i nfluence on the nonmetal to metal transition and the two parameters are not easily separated. Using example theoretical calculations for barium, we pr ovide a compelling case that atomic coordination is a critical factor in de termining the critical lattice constant for the nonmetal to metal transitio n. A comparison between the nonmetal to metal transition three-dimensional and two-dimensional systems is not possible on the basis of the atomic coor dination alone. This is discussed in the context of a comparison of the ava ilable experimental data for both elemental expanded fluids (three-dimensio nal) and overlayers (quasi-two-dimensional). (C) 2000 American Institute of Physics. [S0021-9606(00)71217-7].