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Development of a charge-transfer interatomic potential for si/sio2 systems.
| Content Provider | CiteSeerX |
|---|---|
| Author | Kumagai, T. Izumi, S. Hara, S. Sakai, S. |
| Abstract | The properties of the Si/SiO2 interface are very important for the design of semiconduc-tors. A variable-charge interatomic potential for Si/SiO2 systems has been newly devel-oped. In order to incorporate the covalent-ionic mixed-bond nature into the potential, electrostatic and the charge-transfer terms were newly added to the Tersoff-type bond-order potential function. The charge-transfer term was formulated based on rectangular approximation associated with the local density of states of electrons. For the potential fitting, ab initio calculation based on density functional theory was used to obtain material properties such as cohesive energies, lattice constants, and the bulk modulus of various bulk phases, defected structures, and interface structures in the Si-O system. This poten-tial correctly reproduced the pair-correlation functions of the amorphous phase and the distribution of suboxide atoms located in the c-Si/a-SiO2 interface, as well as the fitted material properties. |
| File Format | |
| Access Restriction | Open |
| Subject Keyword | Si Sio2 System Charge-transfer Interatomic Potential Charge-transfer Term Pair-correlation Function Covalent-ionic Mixed-bond Nature Fitted Material Property Si-o System Cohesive Energy Lattice Constant Tersoff-type Bond-order Potential Function Material Property Potential Fitting Rectangular Approximation Bulk Modulus Local Density Suboxide Atom Variable-charge Interatomic Potential Amorphous Phase Density Functional Theory C-si A-sio2 Interface Si Sio2 Interface Interface Structure Various Bulk Phase Ab Initio Calculation |
| Content Type | Text |
