Electronic, superconducting, and optical properties of technetium from its augmented-plane-wave band structure

1983 ◽  
Vol 27 (8) ◽  
pp. 4722-4728 ◽  
Author(s):  
Parsathi Chatterjee
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Plane Wave ◽  
Wave Band ◽  
Augmented Plane Wave

Linearized Augmented Plane Wave Band Structure Calculations and Dielectric Function of Layered TlGaSe2

2008 ◽  
Vol 47 (10) ◽  
pp. 8182-8187 ◽  
Author(s):  
Guseyn Orudzhev ◽  
YongGu Shim ◽  
Kazuki Wakita ◽  
Nazim Mamedov ◽  
Sevindzh Jafarova ◽  
...  
Keyword(s):  
Band Structure ◽  
Plane Wave ◽  
Dielectric Function ◽  
Wave Band ◽  
Augmented Plane Wave ◽  
Band Structure Calculations ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations

Full potential linear augmented plane wave calculations of Electronic and Optical properties in ZnO

2016 ◽  
pp. 3298-3311
Author(s):  
M. Benkraouda ◽  
N. Amrane
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Band Structure ◽  
Plane Wave ◽  
Density Functional ◽  
Dielectric Constants ◽  
Oxide Semiconductor ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Electronic And Optical Properties

          In this work we present self-consistent calculations for the electronic and optical properties of Zinc oxide. A theoretical investigation of the electronic properties (band structure, density of charge and contour map) and optical properties (refractive index, absorption coefficient, dielectric constants and reflectivity) of Zinc oxide semiconductor ZnO. A full-potential linearized augmented plane-wave (FPLAPW) method was used within the density functional theory (DFT) along with the generalized gradient approximation (GGA96) exchange correlation potential. The results are compared with the experimental data available and some other theoretical work. We found that the GGA approximation yields only a small improvement to the band gap, however, if we allow for a rigid shift of the band structure, the so-called scissor’s operator, the optical properties are excellently reproduced.

Open orbits in ReO3

1979 ◽  
Vol 57 (6) ◽  
pp. 860-863 ◽  
Author(s):  
F. S. Razavi ◽  
W. R. Datars
Keyword(s):  
Magnetic Field ◽  
Plane Wave ◽  
Relative Number ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Wave Band ◽  
Field Range ◽  
Augmented Plane Wave ◽  
Magnetic Field Range ◽  
The Third

Open orbits in the metal oxide ReO3 were studied by the induced torque method at a temperature of 1.4 K with magnetic fields up to 5.5 T.[Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] open orbits were detected. The results show that the third-band Fermi surface of ReO3 is connected along [Formula: see text] directions as predicted by Mattheiss' augmented-plane-wave band structure calculation. The angular magnetic field range for observation of open orbits and the relative number of primary and secondary open orbits are given.

A first-principles study of the effects of different Al constituents on Ga1−xAlxN nanowires

2016 ◽  
Vol 30 (30) ◽  
pp. 1650217 ◽  
Author(s):  
Sihao Xia ◽  
Lei Liu ◽  
Yike Kong ◽  
Honggang Wang ◽  
Meishan Wang
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Plane Wave ◽  
First Principles ◽  
Formation Energy ◽  
High Energy ◽  
Dielectric Constants ◽  
Interesting Phenomenon ◽  
Densities Of States ◽  
Static Dielectric Constants

In order to investigate the influences of different Al constituents on Ga[Formula: see text]Al[Formula: see text]N nanowires, the formation energy, stability, band structure, densities of states and optical properties of Ga[Formula: see text]Al[Formula: see text]N nanowires with different Al constituents are calculated using first-principles plane-wave ultrasoft pseudopotential method. Results show that Ga[Formula: see text]Al[Formula: see text]N nanowires become more stable with increasing Al constituent. Bandgap of Ga[Formula: see text]Al[Formula: see text]N nanowires increases as the Al constituent increases but with a lower amplification compared with bulk Ga[Formula: see text]Al[Formula: see text]N. The peaks of static dielectric constants show a decreasing trend and move towards high-energy side as Al constituent increases. The absorption of Ga[Formula: see text]Al[Formula: see text]N nanowires shows an interesting phenomenon that it firstly increases and then decreases slightly as the Al constituent increases. Reflectivity of Ga[Formula: see text]Al[Formula: see text]N nanowires is much smaller than that of the bulk. The optical properties of Ga[Formula: see text]Al[Formula: see text]N nanowires show a blueshift effect as Al composition increases. According to these calculations, it is found that Ga[Formula: see text]Al[Formula: see text]N nanowires are appropriate to be applied into photoelectric detecting materials by adjusting the Al constituent of Ga[Formula: see text]Al[Formula: see text]N nanowires.

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