Electronic structure of face-centred cubic MoO2: A comparative study by the full potential linearized augmented plane wave method, X-ray emission spectroscopy and X-ray photoelectron spectroscopy

2008 ◽  
Vol 459 (1-2) ◽  
pp. 22-28 ◽  
Author(s):  
O.Yu. Khyzhun ◽  
V.L. Bekenev ◽  
Yu.M. Solonin
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Emission Spectroscopy ◽  
Full Potential ◽  
Wave Method ◽  
Augmented Plane Wave ◽  
X Ray ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave

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.

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