Year: 2005
Type: article
Abstract: MICROSYMPOSIA C55icosahedra.The best estimate on the number of atoms in the unit-cell is not even an integer number, 320.1, originating from the introduction of partial occupancy of atomic sites in the X-ray structural analysis [1].This work is the first attempt, using ab initio molecular dynamics, to study the stable configuration of the partially occupied sites (POS) in -boron and to investigate POS impact on the electronic structure.We have found that the correlated POS configurations not only lower the total energy of the solid, but also widen the electronic band gap, giving consistent results with experiments.The high pressure phases of boron[2,3] have also been studied with ab initio simulated annealing methods.We found that at around 120GPa, -rhombohedral boron undergoes amorphization and that its electronic conductivity rises, due to delocalization of the electronics states near the Fermi level, consistent with experimental observations [2,3].This work was performed under the auspices of the U. S. Dept.
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2018057745