Conference
Bulk Properties of α‐PbO From First‐principle Self‐consistent Calculations
Abstract
Structural, elastic and cohesive properties of α‐PbO (litharge) obtained from all‐electron ab initio calculations are reported. The emphasis is made on the role of the exchange correlation functional in prediction of those properties. Peculiarities of the mesoscopic structure of α‐PbO are linked with its cohesive properties.
Authors
Rubel O; Potvin A; Kotsireas I; Melnik R; West B
Volume
1368
Pagination
pp. 85-88
Publisher
AIP Publishing
Publication Date
November 30, 2011
DOI
10.1063/1.3663466
Conference proceedings
AIP Conference Proceedings
Issue
1
ISSN
0094-243X