Study of electronic structure and conductivity of Nb-doped SrTiO3 by density function theory

2008 ◽  
Author(s):  
Jiangni Yun ◽  
Zhiyong Zhang ◽  
Fuchun Zhang ◽  
Wu Zhao
Keyword(s):  
Electronic Structure ◽  
Density Function ◽  
Function Theory ◽  
Density Function Theory

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.

Analyzing of Energy Band and Density of States of ZnO

2014 ◽  
Vol 492 ◽  
pp. 273-275
Author(s):  
Zhi Huan Lan ◽  
Man Yi Hou ◽  
Hong Yan Wang ◽  
Yi Guo Ji
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Density Function ◽  
Density Of States ◽  
Energy Band ◽  
Function Theory ◽  
Energy Gap ◽  
Coulomb Repulsion ◽  
Density Function Theory ◽  
Full Potential

The electronic structure of ZnO is calculated by using an accurate full-potential linear plane-wave based on the density function theory and WIN2K package. The curves of energy band and density of states of ZnO are gained. The energy gap is 0.9eV that is better some of the computed results by theory approaches and smaller than the experimental value obtained by X spectra. After analyzing it is known that the coulomb repulsion between 3d state of Zn and 2p state of O is very strong leading to the increase in the energy of O2p and the energy gap become smaller.

scholarly journals Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Madhumita Hazra ◽  
Tanushree Dolai ◽  
Akhil Pandey ◽  
Subrata Kumar Dey ◽  
Animesh Patra
Keyword(s):  
Density Function ◽  
Antimicrobial Agents ◽  
Function Theory ◽  
Free Ligand ◽  
Fluorescence Emission ◽  
Building Blocks ◽  
Density Function Theory ◽  
Calf Thymus Dna ◽  
Spectroscopic Techniques ◽  
Calf Thymus

The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2)HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. The interactions of copper(II) complexes towards calf thymus DNA were examined with the help of absorption, viscosity, and fluorescence spectroscopic techniques at pH 7.40. All spectroscopy's result indicates that complexes show good binding activity to calf thymus DNA through groove binding. The optical absorption and fluorescence emission properties of microwires were characterized by fluorescence microscope. From a spectroscopic viewpoint, all compounds strongly emit green light in the solid state. The microscopy investigation suggested that microwires exhibited optical waveguide behaviour which are applicable as fluorescent nanomaterials and can be used as building blocks for miniaturized photonic devices. Antibacterial study reveals that complexes are better antimicrobial agents than free Schiff base due to bacterial cell penetration by chelation. Moreover, the antioxidant study of the ligand and complexes is evaluated by using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assays, which demonstrate that the complexes are of higher antioxidant activity than free ligand.

Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

2011 ◽  
Vol 221 ◽  
pp. 180-183 ◽  
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Bisphenol A ◽  
Density Function ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Ring Opening Reaction ◽  
Calculation Results ◽  
Opening Process

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

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