First principles molecular dynamics study of amorphous Al[sub x]Ga[sub 1−x]N alloys
作者： Kuiying Chen , David A. Drabold
DOI: 10.1063/1.1478132
关键词: Radial distribution function 、 Bond length 、 Molecular vibration 、 Atomic physics 、 Materials science 、 Solid-state physics 、 Electronic structure 、 Molecular physics 、 Homonuclear molecule 、 Amorphous solid 、 Molecular dynamics
摘要: We have systematically investigated atomic structures, electronic and dynamical properties of amorphous aluminum–gallium–nitride alloys (a-AlGaN) by performing first principles local basis molecular dynamics simulations. The network topology defects the 216-atom model system been analyzed with radial distribution function, angular ring statistics, coordination. It was found that models mixed threefold fourfold coordinations, number (fourfold) coordinated atoms in decreased (increased) increasing Al composition. No odd rings are found, indicating no wrong bonds (homonuclear bonds) appear a-AlxGa1−xN alloys. Ga–N Al–N bond lengths show a small variation composition, which is agreement recent extended x-ray absorption fine structure experimental measurements. examined density states bonding charact...
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