Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

2016 ◽  
Vol 120 (3) ◽  
pp. 035302
Author(s):  
Naheed Ferdous ◽  
Elif Ertekin
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
First Principles ◽  
Strontium Ruthenate

A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide

MRS Advances ◽  
2018 ◽  
Vol 4 (14) ◽  
pp. 837-842 ◽  
Author(s):  
Daniel Koch ◽  
Sergei Manzhos
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Electrochemical Performance ◽  
First Principles ◽  
Structural Similarity ◽  
Binding Energies ◽  
Lattice Strains ◽  
The Poor ◽  
Amorphous Compounds ◽  
Local Electronic Structure

ABSTRACTBrookite titanium dioxide is investigated from first principles as possible insertion-type cathode material for Li, Na and Mg. Recently structural similarity of this phase and amorphous titanium dioxide was reported. Low-concentration insertion energies and the corresponding voltages, however, suggest poor electrochemical performance of brookite in comparison to e.g. layered titania phases such as B-TiO2. We argue that this behavior could be explained by local electronic structure leading to higher voltages in amorphous compounds, since the lattice strains induced by intercalation in brookite are not sufficient to explain the poor binding energies with the investigated metals.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

Sign in / Sign up

Export Citation Format

Share Document