It can be found from the band structure that materials belong to p-type semiconductor, which is consistent with conclusions of the experiment, and the highest valence band(HVB) and the lowest conduction band(LCB) are mainly contributed from Co and O atomic orbits.
Program Dmol3 was used to calculate the distribution of the electrons in the models, and program CASTEP was used to calculate the band structure and DOS of the models.
The calculations of total energy, energy band structure, electronic density of states and Mulliken population of LaNi_5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology.
The calculations of total energy, energy band structure, electronic density of states and Mulliken population of LaNi_5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology.
The energy band structure of carbon nanotubes calculated by 1-D tight-binding model indicates that carbon nanotubes can behave either as a metal or semiconductor depending on their diameter and helicity.
In solar cells materials areas, improving photoelectricity conversion efficiency by compounding two kinds of semiconductor materials with similar energy band structure by nano technology is the most concerned topic.
The calculations of total energy, energy band structure, electronic density of states and Mulliken population of LaNi_5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology.
The principle of operation of a semiconductor gas sensor of resistive type is considered, and main band structure parameters sensitive to the gas phase composition are determined.
Depending on the wave intensity and polarization, such a band structure describes both bound particle-wave states (capture) and states in the continuous spectrum.
The results of experimental investigations and computer modeling of the magneto-oscillations of the capacitance of surface layers with a two-dimensional gas in the narrow-gap semiconductor HgCdTe with direct and inverted band structure are compared.
A model of the energy band structure of iron borate (FeBO3) is proposed that combines a one-electron description of the sp states of boron and oxygen with a many-electron description of the d states of iron.
The electron structure of ZrO2 is experimentally determined using X-ray and UV photoelectron spectroscopy, and the electron energy band structure is theoretically calculated using electron density functional method.
This is explained, first, by special features of the energy band structure and, second, by the form of the energy dependence of the density of states in the conduction band of LiF crystals.
By taking into account the polarization corrections, transitions calculated from the energy band structures are compared with experimental data and the agreement is generally good.
The energy band structures of a two-dimensional polyformamide network have been calculated with the aid of the CNDO/2 and MINDO/2 crystal orbital method in the first neighbour's interactions approximation.
Energy band structures of one-dimensional (HF)n- and (H2O)n-chains have been calculated (1) by extrapolation of CNDO/2-MO levels to infinite chain length and (2) by the CNDO/2 crystal orbital (CO) method.
We also report the time profiles of the flare of October 29, 2003, in the energy bands corresponding to the continuum in the energy band 0.3-0.6 MeV, the nuclear lines of 56Fe, 24Mg, 20Ne, 28Si, 12C, and 16O, and the 2.2-MeV neutron-capture line.
We present data on the Spin-X sensitivity achievable during long-term observations of persistent and transient sources and on its sensitivity to X-ray bursts from Galactic sources in the 2-30-keV energy band.
能带结构
band structure 
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