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We introduce a hierarchy of density of states to characterize the charge distribution in a mesoscopic conductor. At the bottom of this hierarchy are the partial density of states which represent the contribution to the local density of states if both the incident and the out-going scattering channel is prescribed. The partial density of states play a prominent role in measurements with a scanning...
Density of states in a quantum well has been studied in the presence of an electric field applied perpendicular to the growth direction. We have shown that an extra quantization is introduced to the motion of the electron due to the discrete energy levels known as Wannier-Stark ladder states and the nature of density of electronic states changes from quasi two-dimensional to quasi one-dimensional.
The room temperature experimental Mn K-edge X-ray absorption spectra of La1 − xSrxMnO3 (x = 0−0.7) are compared with the band structure calculations using spin polarized density functional theory. It is explicitly shown that the observed shift in the energy of Mn K-edge on substitution of divalent Sr on trivalent La sites corresponds to the shift in the center of gravity of the unoccupied Mn 4p...
This paper reports the lattice dynamical study of the UGe2 using a lattice dynamical model theory based on pairwise interactions under the framework of the shell model. The calculated phonon dispersion curves and phonon density of states are in good agreement with the measured data.
A theoretical study on the structural stability and electronic properties of ZnSe is performed using the localized density approximation (LDA), generalized gradient approximation (GGA) and modified Becke–Johnson (mBJ) with Purdew–Burke–Ernzerhof (PBE-GGA) as the exchange correlation potential using full potential linearized augmented plane-wave method of density functional theory (DFT). The electronic...
A theoretical study of electronic and optical properties of metal-halide cubic perovskite, $$\hbox {CsPbI}_3$$ CsPbI 3 , is presented, using first-principles calculations with plane-wave pseudopotential method as implemented in the PWSCF code. In this approach, local density approximation (LDA) is used for exchange-correlation potential. A strong ionic bonding is observed between Cs and...
The adsorption energies, bond order, atomic charge, optical properties, and electrostatic potential of nitrogen molecules of armchair single-walled carbon nanotubes (SWCNTs) and nitrogen-doped single-walled carbon nanotubes (N-SWCNTs) were investigated using density functional theory (DFT). Our results show that adsorption of the $$\hbox {N}_{2}$$ N 2 molecules on the external wall of...
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