Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations

2004 ◽  
Vol 69 (14) ◽  
Author(s):  
Ilya Grinberg ◽  
Valentino Cooper ◽  
Andrew Rappe
Keyword(s):  
Density Functional Theory ◽  
Local Structure ◽  
Density Functional ◽  
Functional Theory

The Local Structure and I-V Characteristics of Chromium Doped Semiconducting Boron Carbide

2011 ◽  
Vol 1307 ◽  
Author(s):  
Jing Liu ◽  
P. A. Dowben ◽  
Guangfu Luo ◽  
Wai-Ning Mei ◽  
Anil Kumar Rajapitamahuni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Local Structure ◽  
Density Functional ◽  
Room Temperature ◽  
Magnetic Ordering ◽  
Computational Results ◽  
Functional Theory ◽  
Spin Configuration ◽  
Current Voltage

ABSTRACTThe local spin configuration and band structure of chromium doped boron carbide calculated by density functional theory suggests local magnetic ordering. While the long range dopant position appears random in the boron carbide semiconductor, the local position and initial empirical/computational results suggest the promise of large magneto-resistive effects. The chromium doped boron carbide thin films, fabricated by boron carbide-chromium co-deposition, were studied by current-voltage (I-V) characteristics measurements. The results provide some reason to believe that magneto-resistive effects are indeed present at room temperature.

A Strategy of Asymmetric Local Structure Based on Mesoporous MoO2 toward Efficient Electrocatalysis

2021 ◽  
Author(s):  
Xinyue Zheng ◽  
Wenjing Wang ◽  
Gan Jia ◽  
Zhaosheng Li ◽  
Zhigang Zou
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Local Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Heteroatom Doping ◽  
Local Structures ◽  
Ordered Mesoporous

Combined with density functional theory (DFT) calculations, substitutional heteroatom-doping approach is employed to design asymmetric local structures based on highly ordered mesoporous MoO2 nanostructures. Such synergistic strategies on increasing both...

The local structure of protonated water from x-ray absorption and density functional theory

2006 ◽  
Vol 124 (19) ◽  
pp. 194508 ◽  
Author(s):  
Matteo Cavalleri ◽  
Lars-Åke Näslund ◽  
David C. Edwards ◽  
Philippe Wernet ◽  
Hirohito Ogasawara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Local Structure ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

ELECTRONIC PROPERTIES OF HgTe WITHIN DIFFERENT STRUCTURES

2013 ◽  
Vol 27 (18) ◽  
pp. 1350086
Author(s):  
HUXIAN ZHAO ◽  
XIAOSHUANG CHEN ◽  
JIANPING LU ◽  
WEI LU
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Band Gap ◽  
Local Structure ◽  
Density Functional ◽  
Bond Angle ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Role Change ◽  
Bcc Structure

We present the results of a density functional theory study of high-pressure structures of HgTe up to bcc structure, which is the highest-pressure structure that has been fully characterized in experiments in the compounds. We investigated the different structures of HgTe and studied the semimetal → semiconductor → conductor transition in detail. We found, in the mechanism for the semimetal → semiconductor transition, the local structure plays a very important role. Change in local structure leads to the change in hybridization of bonding, sp3 →sp3d2 and led to the change from semiconductor to conductor. In addition, we focused on the special transition of semimetal → semiconductor. The tiny change of bond angle reduces the p–d repulsion interaction in the compound and a band gap is open up, which indicates the semiconductor property.

scholarly journals Electric Double Layers with Surface Charge Regulation Using Density Functional Theory

Entropy ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 132 ◽  
Author(s):  
Dirk Gillespie ◽  
Dimiter N. Petsev ◽  
Frank van Swol
Keyword(s):  
Density Functional Theory ◽  
Local Structure ◽  
Density Functional ◽  
Mean Field ◽  
Electrolyte Solutions ◽  
Structural Effect ◽  
Double Layers ◽  
Functional Theory ◽  
Electric Double Layers ◽  
Coulombic Interactions

Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.

scholarly journals A Local Structure Analysis of Molten Li2CO3 Using the Density Functional Theory

2007 ◽  
Vol 75 (6) ◽  
pp. 466-471
Author(s):  
Hidetoshi MORITA ◽  
Hideaki OHATA ◽  
Ken TAKEUCHI ◽  
Koichi UI ◽  
Kozo KOZAWA ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Structure Analysis ◽  
Local Structure ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals Bias-dependent local structure of water molecules at a metallic interface

2018 ◽  
Vol 9 (1) ◽  
pp. 62-69 ◽  
Author(s):  
Luana S. Pedroza ◽  
Pedro Brandimarte ◽  
Alexandre Reily Rocha ◽  
M.-V. Fernández-Serra
Keyword(s):  
Density Functional Theory ◽  
Water Molecule ◽  
Electronic Properties ◽  
Local Structure ◽  
Density Functional ◽  
Water Molecules ◽  
Functional Theory ◽  
Structure Of Water ◽  
Metallic Interfaces ◽  
Non Equilibrium Green’S Function

We combine Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) methods to study the electronic properties and atomic forces of a water molecule at metallic interfaces.

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