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RESEARCH PRODUCT
Density functional simulations of structure and polymorphism in Ga/Sb films.
Jaakko AkolaJaakko AkolaJaakko AkolaRobert O. JonesJanne Kalikkasubject
Materials scienceCoordination numberchemistry.chemical_elementCondensed Matter PhysicsBond orderAmorphous solidlaw.inventionCrystallographychemistryAntimonylawGeneral Materials ScienceThin filmGalliumCrystallizationEutectic systemdescription
Thin films of gallium/antimony alloys are promising candidates for phase change memories requiring rapid crystallization at high crystallization temperatures. Prominent examples are the stoichiometric form GaSb and alloys near the eutectic composition GaSb(7), but little is known about their amorphous structures or the differences between the 'as-deposited' (AD) and 'melt-quenched' (MQ) forms. We have generated these structures using 528-atom density functional/molecular dynamics simulations, and we have studied in detail and compared structural parameters (pair distribution functions, structure factors, coordination numbers, bond and ring size distributions) and electronic properties (densities of states, bond orders) for all structures. There is good agreement with x-ray diffraction data from deposited films of GaSb, and there is evidence for Sb segregation in GaSb(7).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-02-20 | Journal of physics. Condensed matter : an Institute of Physics journal |