scholarly journals Optical properties of monoclinic HfO2 studied by first-principles local density approximation + U approach

2013 ◽  
Vol 103 (7) ◽  
pp. 071916 ◽  
Author(s):  
Jinping Li ◽  
Jiecai Han ◽  
Songhe Meng ◽  
Hantao Lu ◽  
Takami Tohyama
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation

OPTICAL PROPERTIES OF THE CUBIC AlxGa1-xN ALLOY

2013 ◽  
Vol 27 (17) ◽  
pp. 1350127
Author(s):  
S. HADJI ◽  
S. BERRAH ◽  
H. ABID
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Plane Wave ◽  
Absorption Coefficient ◽  
Local Density Approximation ◽  
Local Density ◽  
Full Potential ◽  
Density Approximation ◽  
Augmented Plane Wave ◽  
Coefficient Versus

In this paper, we present numerical calculations based on the full potential augmented plane wave (FP-LAPW) method within the local density approximation (LDA) to study the optical properties of the ternary alloy Al x Ga 1-x N . The shape of the dielectric function, the refractive index, and the absorption coefficient versus photon energy were presented. From the results, we deduce the possibility of this alloy to be used in the optoelectronic and photovololtaic area.

Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

2002 ◽  
Vol 748 ◽  
Author(s):  
Yoshinori Konishi ◽  
Michio Ohsawa ◽  
Yoshiyuki Yonezawa ◽  
Yoshiya Tanimura ◽  
Toyohiro Chikyow ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spontaneous Polarization ◽  
First Principles ◽  
Local Density Approximation ◽  
Lattice Structure ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Minimum Total Energy ◽  
The Moment

ABSTRACTThe prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=b=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.

Optical properties of gold metal clusters: A time-dependent local-density-approximation investigation

1998 ◽  
Vol 4 (1) ◽  
pp. 95-108 ◽  
Author(s):  
J. Lermé ◽  
B. Palpant ◽  
B. Prével ◽  
E. Cottancin ◽  
M. Pellarin ◽  
...  
Keyword(s):  
Optical Properties ◽  
Local Density Approximation ◽  
Metal Clusters ◽  
Local Density ◽  
Time Dependent ◽  
Density Approximation ◽  
Gold Metal
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