Metal-nonmetal transition in the boron group elements
2003 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 90, no 6Article in journal (Refereed) Published
Structural competition in boron group elements has been studied by means of ab initio calculations. For boron we predict a structural change alpha-B-->alpha-Ga accompanied by a nonmetal-metal transition at a pressure of about 74 GPa. For Al and Ga we find an icosahedron based elemental modification (alpha-B) 0.22 and 0.05 eV/atom, respectively, higher in energy than the corresponding metallic ground state structures. In particular, the low energy difference for Ga raises expectations into the experimental feasibility of new modifications for these elements, especially in nanosized systems.
Place, publisher, year, edition, pages
2003. Vol. 90, no 6
total-energy calculations, wave basis-set, high-pressure, aluminum, gallium, thf
IdentifiersURN: urn:nbn:se:kth:diva-22255DOI: 10.1103/PhysRevLett.90.065701ISI: 000181015900025OAI: oai:DiVA.org:kth-22255DiVA: diva2:340953
QC 201005252010-08-102010-08-10Bibliographically approved