scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Simulation of Absorbing Properties of Co-Doped ZnO Based on Density Functional Theory

2013 ◽  
Vol 846-847 ◽  
pp. 1927-1930
Author(s):  
Teng Li ◽  
Hong Liang Pan ◽  
Shi Liang Yang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Low Frequency ◽  
Theoretical Data ◽  
Functional Theory ◽  
Absorption Frequency ◽  
Frequency Peak ◽  
Doped Zno ◽  
Co Doped

Based on first-principles method of density functional theory, the electronic structures and absorbing properties of pure ZnO system and Co doped ZnO have been calculated. Meanwhile, the relationships between electronic structures and absorbing properties are investigated. The results show that the absorbing properties of Co doped ZnO improved significantly compared to pure ZnO system. Absorption frequency peak moves to low frequency and two absorption band appear at 425.6nm and 802.7nm, combining the absorbing properties of experimental results of Co-doped ZnO. The theoretical results have offered theoretical data for the designing and application of of ZnO which is a new type of wave absorbing material and is subjected to an extensive concern. Meanwhile, the calculated results also enable more precise monitoring and controlling during the growth of ZnO material.

Novel visible-light sensitive vanadate photocatalysts for water oxidation: implications from density functional theory calculations

2015 ◽  
Vol 3 (20) ◽  
pp. 10720-10723 ◽  
Author(s):  
Peng Li ◽  
Naoto Umezawa ◽  
Hideki Abe ◽  
Jinhua Ye
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory

New vanadate photocatalysts, Ag2Sr(VO3)4 and Sr(VO3)2, are theoretically designed for water oxidation reactions. The calculations have shown that the new photocatalysts possess desirable electronic structures. Our experiments demonstrated that these vanadates efficiently oxidize water to O2 under irradiation of visible light.

Germanium Adsorption on SrTiO3 (001) 2×1 Surface: A Density Functional Theory Study

2012 ◽  
Vol 463-464 ◽  
pp. 484-488
Author(s):  
Jun Jie Wang ◽  
Isabelle Lefebvre
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lattice Parameter ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Site Selectivity ◽  
Threading Defects

Integrating germanium on Si is one of the major challenges of epitaxial growth and presents important applicative interest. Recently, SrTiO3 was adopted as a buffer layer to accommodate the mismatch between Ge and Si. Germanium can take its bulk lattice parameter as soon as the growth begins without threading defects on SrTiO3 surface. However, the details of Ge adsorption on SrTiO3 surface are not clear. In present work, the electronic structures of Ge deposited on the SrTiO3 (001) 2×1 Double Layer (DL) TiO2 surfaces were investigated by means of density functional theory calculations. Several stable adsorption sites are identified. It is found that the germanium adsorption shows site selectivity and causes noticeable surface distortion. The charge transfer from germanium atom to surface contributes to the formation of strong Ge-O bondings and surface metallization.

scholarly journals Tungsten and Molybdenum Heteropolyanions with Different Central Ions—Correlation between Theory and Experiment

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 187
Author(s):  
Piotr Niemiec ◽  
Renata Tokarz-Sobieraj ◽  
Małgorzata Witko
Keyword(s):  
Density Functional Theory ◽  
Redox Potential ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Redox Properties ◽  
Functional Theory ◽  
Energy Interaction ◽  
Theory And Experiment ◽  
Influence Of Solvent

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n− and [XW12O40]n− anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n− systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n−), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n− and XMo12O40n− systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.

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