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Graphene to graphite: electronic changes within DFT calculations
Graphene Bilayer graphene Multilayer graphene Graphite Density functional theory
2009/12/31
Calculations based on the first-principles pseudopotential plane-wave method and density-functional theory are performed to investigate the electronic properties of graphene, bilayer graphene, multila...
First-principles calculations of structural, electronic and optical properties of Zinc-blende Six Ge1-x C alloys
Alloys Lattice parameter Bulk modulus Electronic structure Band-gap Gap bowing Optical properties
2008/12/30
We present first-principles calculations of the structural, electronic and optical properties of zinc-blende Six Ge1-x C alloys by application of the full potential linearized augmented plane wave (FP...
Single Mode Optical Radiation Distribution and Reflectivity Calculations in Novel-Hot Electron Light Emission and Lasing In Semiconductor Heterostructures VCSELs
Optical Radiation Distribution Electron Light Emission Reflectivity Calculations
2004/5/30
In this work, we calculate the power reflectivity in vertical cavity surface emitting lasers (VCSELs) using a new method. In VCSELs, the stop band of the reflectivity spectrum should exhibit a dip at ...
Electronic Structure of Optimized SimHn Clusters: MINDO3 and AM1 Calculations
Electronic structure clusters semiempirical methods
1997/11/30
We have investigated the electronic structure of optimized hydrogenated silicon microclusters. SimHn (m=2,3,5,6; n = 4,6) have been investigated. The calculations were performed using both MINDO3 and ...