An analytical expression for the force constants of semiconductors with arbitrary hybridization is derived by using the bond orbital approximation to simplify the calculation of electronic band structure energy of the system.
First-principles electronic calculations are used to study the electronic band structure and the half-metallic ferromagnetism of the RCrO4(R=Er and Tm) oxides. The Zircon RCrO4(R=Er and Tm) phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps(up to 0.35 eV).
The structure of lattice and electron energy band on oxide superconductor are anal- ysed by introducing electron-exeiton interaction term in Hubbard single band model,the antiferromagnetic insulator-metal(AF-M)transition,the superconductivity and the two -dimensional property in oxide superconductor are explained.
Since the discovery of CNTs, people have employed more serious quantum mechanical methods, including the electronic band theory, tight-binding theory, scattering theory and density function theory, to investigate FE of CNTs.
LMTO calculations of the electronic band structure showed that CaCo2 forms as a result of an s-d electronic transition of Ca and in the ground state it is a ferromagnet with a high magnetic moment per Co atom.
However, it is less demanding to the quality of experimental data and makes it possible to study situations where only a portion of the electronic band profile is accessible for analysis.
This interpretation is based on calculation of the electronic energy band structure of the nonstoichiometric boron nitride 3C BN0.99, which is carried out by the local coherent potential method in the multiple-scattering approximation.
The electronic energy band structures of the Tl0.5Pb0.5Sr2Cu0y (y≈5) superconductor were calculated and the effect of the oxygen content on its electronic structures was studied in the present paper.
We study the effect of high-stress (both uniform and uniaxial) on the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane.
LMTO calculations of the electronic band structure showed that CaCo2 forms as a result of an s-d electronic transition of Ca and in the ground state it is a ferromagnet with a high magnetic moment per Co atom.
It is shown that, due to specific features of the AgBr electronic band structure, the probabilities of two-photon transitions for the light at λ = 560 nm are anomalously low, while those of four-photon transitions are anomalously high.