scholarly journals Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

2019 ◽  
Author(s):  
Pandu Wisesa ◽  
Chenyang Li ◽  
chuhong wang ◽  
Tim Mueller
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Type ◽  
Migration Energy ◽  
Functional Theory ◽  
Proton Conducting ◽  
Conducting Oxides ◽  
Proton Diffusion ◽  
High Proton ◽  
Proton Migration

<p>To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO<sub>4</sub> structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO<sub>4</sub> structure type may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO<sub>4</sub> structure.</p>

scholarly journals Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

2019 ◽  
Author(s):  
Pandu Wisesa ◽  
Chenyang Li ◽  
chuhong wang ◽  
Tim Mueller
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Type ◽  
Migration Energy ◽  
Functional Theory ◽  
Proton Conducting ◽  
Conducting Oxides ◽  
Proton Diffusion ◽  
High Proton ◽  
Proton Migration

<p>To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO<sub>4</sub> structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO<sub>4</sub> structure type may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO<sub>4</sub> structure.</p>

Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

2019 ◽  
Author(s):  
Pandu Wisesa ◽  
Chenyang Li ◽  
chuhong wang ◽  
Tim Mueller
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Type ◽  
Migration Energy ◽  
Functional Theory ◽  
Proton Conducting ◽  
Conducting Oxides ◽  
Proton Diffusion ◽  
High Proton ◽  
Proton Migration

<p>To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO<sub>4</sub> structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO<sub>4</sub> structure type may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO<sub>4</sub> structure.</p>

scholarly journals Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

2019 ◽  
Author(s):  
Pandu Wisesa ◽  
Chenyang Li ◽  
chuhong wang ◽  
Tim Mueller
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Type ◽  
Migration Energy ◽  
Functional Theory ◽  
Proton Conducting ◽  
Conducting Oxides ◽  
Proton Diffusion ◽  
High Proton ◽  
Proton Migration

<p>To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO<sub>4</sub> structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO<sub>4</sub> structure type may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO<sub>4</sub> structure.</p>

A First Principles Study on the Electronic, Optical and Hole Effective Mass Properties of Mg-Doped CuAlO2 and AgAlO2

MRS Advances ◽  
2018 ◽  
Vol 3 (56) ◽  
pp. 3315-3321 ◽  
Author(s):  
James Shook ◽  
Pablo D. Borges ◽  
Luisa Scolfaro
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hole Effective Mass ◽  
Conducting Oxides ◽  
Effective Masses ◽  
Spin Polarized ◽  
Mass Properties

ABSTRACTWe report first principles spin-polarized density functional theory calculations to study the electronic structure of pure and Magnesium doped (replacing Al) CuAlO2 and AgAlO2 transparent conducting oxides in the hexagonal 2H structural phase. Hole effective masses are obtained from the band structure. Additionally, the complex dielectric function is obtained. A discussion of the effects of Mg-doping on the optical properties and its effectiveness in reducing hole effective masses and increasing conductivity is also presented.

scholarly journals Structure variations within RSi2 and R 2Si3 silicides. Part II. Structure driving factors

2020 ◽  
Vol 76 (3) ◽  
pp. 378-410
Author(s):  
M. Nentwich ◽  
M. Zschornak ◽  
M. Sonntag ◽  
R. Gumeniuk ◽  
S. Gemming ◽  
...  
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Density Functional Theory Calculations ◽  
Structure Type ◽  
Lattice Parameters ◽  
Driving Factors ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Functional Theory ◽  
Bader Analysis

To gain an overview of the various structure reports on RSi2 and R 2 TSi3 compounds (R is a member of the Sc group, an alkaline earth, lanthanide or actinide metal, T is a transition metal), compositions, lattice parameters a and c, ratios c/a, formula units per unit cell, and structure types are summarized in extensive tables and the variations of these properties when varying the R or T elements are analyzed. Following the structural systematization given in Part I, Part II focuses on revealing the driving factors for certain structure types, in particular, the electronic structure. Here, concepts of different complexity are presented, including molecular orbital theory, the principle of hard and soft acids and bases, and a Bader analysis based on Density Functional Theory calculations for representatives of the reported structure types. The potential Si/T ordering in different structures is discussed. Additionally, the influences from intrinsic and extrinsic properties (e.g. elemental size and electronics as well as lattice parameters and structure type) are investigated on each other using correlation plots. Thermal treatment is identified as an important factor for the ordering of Si/T atoms.

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

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