|Publisher version (open access)||279 KB||Adobe Acrobat PDF||View/Open
Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33722
- Ab initio calculations of the electronic structure and bonding characteristics of LaB₆
Hossain, Faruque M.;
Riley, Daniel P.;
Murch, Graeme E.
- The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
- Lanthanum hexaboride (LaB₆, NIST SRM–660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB₆ have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas–van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB₆ compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB₆ system and partially explains its high efficiency as a thermionic emitter.
- Physical Review B Vol. 72, Issue 23
- Publisher Link
- American Physical Society
ab initio calculations;
- Resource Type
- journal article
- Full Text