In the context of the density functional theory (DFT), we use the ab-initio electronic structure code, SIESTA, coupled to an economic technique to find activated states (or migration barriers), in order to study atomic defects diffusion through the crystal lattice: The monomer method [V.P. Ramunni,
First-principles calculation of the insulator-to-metal transition pressure in CsI
β Scribed by John Aidun; M.S.T. Bukowinski
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 278 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
The metal-to-insulator (MI) transition in the Y1 \_xCa~TiO3 system is known to occur at x = 0.35. Furthermore, near this critical metallic region, electrical resistivity and magnetic susceptibility show a broad peak around 170 K and are accompanied by clear thermal hysteresis. This thermal hysteresi
The adsorption of ammonia leads to a remarkable increase in the electron population of the conduction band of mesoporous silicon. This effect, and the insulator-to-metal transition that is observed at high NH 3 doses, is detailed in the Communication by E. Giamello and co-workers on the following pa