Electronic structure and optical properties of Nb-doped Sr 2 TiO 4 by density function theory calculation

2009 ◽  
Vol 18 (7) ◽  
pp. 2945-2952 ◽  
Author(s):  
Yun Jiang-Ni ◽  
Zhang Zhi-Yong
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Theory Calculation

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

Effect of Al, Ti and Cr Doping on Vanadium Dioxide (VO2) Analyzed by Density Function Theory (DFT) Method

2020 ◽  
Vol 20 (3) ◽  
pp. 1651-1659 ◽  
Author(s):  
Hongmei Zhu ◽  
Zhengjie Zhang ◽  
Xuchuan Jiang
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Density Function ◽  
Vanadium Dioxide ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Atomic Scale ◽  
Elemental Doping ◽  
Cr Doping

Density function theory (DFT) method was developed and applied for fundamentally understanding the doping effect of various metals (Al, Ti and Cr) on vanadium dioxide (VO2). The substitution doping of Al, Ti and Cr in VO2 could lead to significant changes in electronic structure, band gap and optical property. Different from physical experiments, the DFT method could be utilized for fundamental understandings at an atomic scale. It was found via DFT calculations that: (i) Al doping caused a slightly distorted octahedron in monoclinic VO2(M), and narrowed the band gap of VO2(M) due to the upward shift of the valence band (VB), while Cr doping narrowed the band gap because of the downward shift of the conduction band (CB); (ii) Ti doping slightly widened the band gap of VO2(M); and (iii) the optical reflectivity of VO2(M) decreased after substitution doping low-valent metals (e.g., Al). This study will be beneficial for designing and controlling elemental doping to obtain metal oxide nanocomposites with unique band gap and electronic structure for thermochromic energy saving applications.

Density Function Theory Calculation of Crystal Properties and Electronic Structure of δ-Pu

2017 ◽  
Vol 727 ◽  
pp. 712-717
Author(s):  
Yuan Jiang Zhu ◽  
Yun Liang Gao
Keyword(s):  
Electronic Structure ◽  
Density Function ◽  
Elastic Properties ◽  
Density Functional ◽  
Function Theory ◽  
Local Density ◽  
Density Function Theory ◽  
Partial Density ◽  
Density Of State ◽  
Lattice Constants

In this paper, lattice constants, elastic properties and electronic structure of δ-Pu are investigated by means of plane wave pseudo-potential method (PWP) based on density function theory (DFT). A variety of density functional theory methods have been adopted to calculate the crystal structure and elastic property of δ-Pu, and it is found that the lattice constants, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν calculated by spin polarization local density approximation (SP+LDA) method are in best agreement with experimental values. The electronic structure have been investigated within the framework of LDA+U, and the band structure, density of state (DOS) and partial density of state (PDOS) are calculated. Calculation results of elastic properties and electronic structure show that, δ-Pu shows obvious metallicity and well ductility, its electrons are strongly corrected and the DOS in the vicinity of the Fermi Level is mainly contributed by 5f electrons.

Theory Study on the Geometric Structures and Electronic Properties of PtnN0,±(n=1-5) Clusters

2012 ◽  
Vol 516-517 ◽  
pp. 1889-1892 ◽  
Author(s):  
Xiu Rong Zhang ◽  
Lin Yin ◽  
Wei Jun Li ◽  
Hui Shuai Tang
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Density Function ◽  
Ground State ◽  
Function Theory ◽  
Density Function Theory ◽  
Geometric Structures ◽  
Ground State Structures

The geometric structures of PtNN0,± clusters are optimized by the B3LYP/LANL2DZ method of density function theory, the ground state structures are obtained, and the electronic structure are studied. The results show: the N atoms gain the charge when the clusters are formed, but some Pt atoms gain the charge and other Pt atoms lose the charge. N atom and Pt atom have internal heterozygous, and the spd hybridized between Pt atoms and N atoms are increasing with cluster s’ sizes.

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