ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF A PHOTOLUMINESCENT TANTALITE: EuKNaTaO5

2011 ◽  
Vol 22 (03) ◽  
pp. 263-269
Author(s):  
XIAOLI ZHANG ◽  
GUOREN ZHANG ◽  
TING JIA ◽  
YING GUO ◽  
ZHI ZENG
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Experimental Result ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Visible Part ◽  
Linear Optical Properties ◽  
Linear Optical

The electronic structure and linear optical properties of luminescent material EuKNaTaO5 are investigated by employing full-potential linear augmented plane wave method. Our results show highly localized Eu 4f states which pinned in the energy range below the unoccupied Ta 5d states and over the occupied O 2p states. The optical spectra are analyzed and interpreted in terms of the electronic structure. It is found that Eu ions absorb the major parts of the incident energy below 3.3 eV. This is in accordance with the experimental result that EuKNaTaO5 phosphor is efficient under the excitation of 535 nm (2.3 eV) visible part of the spectrum. The linear optical properties are found to be anisotropic.

scholarly journals Newly discovered Topological Insulator Sr3SnO for Spintronics, Optical and Electronic properties

2018 ◽  
Vol 14 (1) ◽  
pp. 5237-5247
Author(s):  
N. Amrane ◽  
Rasha W. Adnan Moh'd ◽  
Juwayni Lucman ◽  
Faris Mahmoud Safieh ◽  
Maamar Benkraouda
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
Total Energy ◽  
Energy Calculation ◽  
Full Potential ◽  
Wave Method ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

A theoretical study of the electronic and optical properties of dilute magnetic semiconductor Sr3SnO is presented, using the full potential linearized augmented plane wave method. The Perdew Burke Ernzerhof (GGA08) (generalized gradient approximation) is used for the total energy calculations, while the Modified Becke–Johnson (MBJ) is used for electronic structure calculations since this functional was designed to reproduce as well as possible the exact exchange correlation potential rather than the total energy, and as a result gives significantly improved results such as band gap and electronic structure. In this study, we have investigated the optical properties by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FPLAPW).

First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

2007 ◽  
Vol 336-338 ◽  
pp. 2510-2512
Author(s):  
Xiang Yun Deng ◽  
Long Tu Li ◽  
Xiao Hui Wang ◽  
Zhi Lun Gui
Keyword(s):  
Electronic Structure ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Nanocrystalline Batio3 Ceramics ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

Optical Properties of the Strained Layer Superlattices (GaAs)6/(GaP)m(001) (m=2, 4 and 6)

2009 ◽  
Vol 609 ◽  
pp. 41-48 ◽  
Author(s):  
Ali Hamidani ◽  
B. Bennecer
Keyword(s):  
Optical Properties ◽  
Local Density ◽  
Full Potential ◽  
First Principles Calculations ◽  
Augmented Plane Wave ◽  
Strained Layer ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Strained Layer Superlattices ◽  
Linearized Augmented Plane Wave

First principles calculations, by means of the full-potential linearized augmented plane wave method within the local density approximation, were carried out for the optical properties of the strained layer superlattices (GaAs)6/(GaP)m(001) (m=2, 4 and 6). The calculated imaginary part of the dielectric function agrees well with the available experimental data. The assignment of the structures and the peaks in the optical spectra and band structure transitions are investigated in detail. Our results indicate that the anisotropy in these materials is mostly due to the tensile strain in the GaP layers.

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