Empirical pseudo-potential band structure

2016 ◽  
pp. 505-542
Keyword(s):  
Band Structure ◽  
Pseudo Potential

Electronic Structure and Optical Properties of SrTi0.5Zr0.5O3

2013 ◽  
Vol 846-847 ◽  
pp. 1919-1922
Author(s):  
Hong Liang Pan ◽  
Teng Li ◽  
Shi Liang Yang ◽  
Yi Ming Liu
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Energy Band ◽  
Electronic Energy ◽  
Energy Band Structure ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structure Density ◽  
Pseudo Potential ◽  
Electronic Energy Band

The electronic-energy band structure and optical properties of SrTi0.5Zr0.5O3are calculated by the pseudo-potential plane wave (PP-PW) mehod with the generalized gradient approximation (GGA). The energy band structure, density of states (DOS) are obtained. The optical properties including the dielectric function, reflectivity, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.

Electronic Structure and Optical Properties of BaTi0.75Nd0.25O3

2013 ◽  
Vol 846-847 ◽  
pp. 1923-1926
Author(s):  
Shi Liang Yang ◽  
Hong Liang Pan ◽  
Teng Li ◽  
Yi Ming Liu
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Energy Band ◽  
Electronic Energy ◽  
Energy Band Structure ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structure Density ◽  
Pseudo Potential ◽  
Electronic Energy Band

The electronic-energy band structure and optical properties of BaTi0.75Nd0.25O3are calculated by the pseudo-potential plane wave (PP-PW) mehod with the generalized gradient approximation (GGA). The energy band structure, density of states (DOS) are obtained. The optical properties including the dielectric function, reflectivity, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.

Density Functional Theory Study of the Mechanical and Electronic Properties of Rutile TiO2: A Computer Simulation

2013 ◽  
Vol 333-335 ◽  
pp. 1955-1958
Author(s):  
Chao Xu ◽  
Dong Chen
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Elastic Constants ◽  
Density Functional ◽  
Applied Pressure ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Lattice Constants ◽  
Pseudo Potential ◽  
Forbidden Gap

In this paper, we investigate the structural, electronic and elastic properties of rutile using the ultra-soft pseudo-potential scheme in the framework of density functional theory, together with the generalized gradient approximation. The calculated lattice constants and elastic constants are generally consistent with the other results. Our aim is twofold. First, density functional theory is a fine theory that can obtain reliable results. Second, rutile can be used in the modern industry, thus it should be carefully investigated. The elastic constants dependences on pressure are calculated. It is found that rutile is stable in the pressure range of 020Gpa. The anisotropy of this compound increases with applied pressure. Besides, the analysis of band structure is also given. The calculated band structure shows that rutile belongs to direct-forbidden-gap semiconductors.

The electronic band structure of silicon

Physica ◽  
1954 ◽  
Vol 3 (7-12) ◽  
pp. 967-970
Author(s):  
D JENKINS
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band
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