The lattice dynamics of room temperature tetragonal phase of CaFe 2 As 2 is studied by first-principles calculations based on the ab initio pseudopotential and plane wave basis. Phonon spectrum throughout the Brillouin zone is obtained using the density-functional perturbation theory within the line
A First-Principle Study on Size-Dependent Thermodynamic Properties of Small TiO2 Nanoclusters
β Scribed by Meng-Hsiung WENG; Chuan CHEN; Shin-Pon JU
- Publisher
- Elsevier Science
- Year
- 2009
- Weight
- 846 KB
- Volume
- 30
- Category
- Article
- ISSN
- 1872-2067
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract We report a systematic investigation of the effects of different surface and subsurface point defects on the adsorption of formaldehyde on rutile TiO~2~(110) surfaces using density functional theory (DFT). All point defects investigatedβincluding surface bridging oxygen vacancies, titan
Using ab initio quantum mechanical methods (DFT-GGA/LDA, pseudopotentials) we have investigated the adsorption properties of Au atoms on stoichiometric and reduced TiO 2 (1 1 0) rutile surfaces. This study predicts that the most stable adsorption site for the Au atom on the stoichiometric surface is
We have employed the full-potential linearized augmented plane-wave method with generalized gradient approximation to study the electronic structure and the magnetic properties of the three-dimensional coordination polymer Cu(HCO 2 ) 2 L (L ΒΌ 4,4 0 -bipyridine). The atomic magnetic moments, and the