Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1813006 | Physica B: Condensed Matter | 2009 | 4 Pages |
Abstract
The structure and chemical bond characteristics of LaB6 have been achieved by means of the density functional theory using the state-of-the-art full-potential linearized augmented plane wave (FPLAPW) method, which are implemented within the EXCITING code. The results show our optimized lattice constant a (4.158 Å), parameter z (0.1981) and bulk modulus B (170.4 GPa) are in good agreement with the corresponding experimental data. Electron localization function (ELF) shows the La–La bond mainly is ionic bond, La–B bond is between ionic and covalent bond while the covalent bond between the nearest neighbor B atoms (B2 and B3) is a little stronger than that between the nearer neighbor B atoms (B1 and B4).
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Lina Bai, Ning Ma, Fengli Liu,