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.

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.

First Principles Calculation on Adsorption of S on Impurity Fe (100)

2012 ◽  
Vol 472-475 ◽  
pp. 1538-1543
Author(s):  
Qiang Luo ◽  
Zhi Zhang ◽  
Qiang Zhang ◽  
Tai He Shi ◽  
Zeng Ling Ran
Keyword(s):  
Electronic Properties ◽  
Density Function ◽  
Molecular Orbital ◽  
Adsorption Energy ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties of S atoms are adsorbed on the Fe (100) surface for X(X is Cr, Ni, Mo, C, Mn ,Si,P and S) impurities in Fe, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that S adsorbed on H site for Cr, Ni, Mn, C and Mo impurities in Fe is stable but for Si, S and P is B site. The adsorption energy for Ni in impurity Fe is almost nearby for the purity Fe and the effect for Ni in S absorption on Fe (100) surface is very small. In order to prevent S absorption on Fe surface，we can reduce the percentage of Ni.

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.

scholarly journals Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study

2015 ◽  
Vol 64 (3) ◽  
pp. 033101
Author(s):  
Dai Guang-Zhen ◽  
Jiang Xian-Wei ◽  
Xu Tai-Long ◽  
Liu Qi ◽  
Chen Jun-Ning ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Effect Of Oxygen
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