Atomistic Insight into the Correlation among Oxygen Vacancies, Protonic Defects, and the Acceptor Dopants in Sc-Doped BaZrO3 Using First-Principles Calculations

In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations were carried out for bulk and non-polar (110) surface models, showing that controlling oxygen vacancies can be a valuable strategy to tailor the multiferroic properties.

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Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

Cement and Concrete Research ◽

10.1016/j.cemconres.2021.106684 ◽

2022 ◽

Vol 152 ◽

pp. 106684

Author(s):

Yunjian Li ◽

Haoqiang Ai ◽

Kin Ho Lo ◽

Youchao Kong ◽

Hui Pan ◽

...

Keyword(s):

First Principles ◽

Adsorption Mechanism ◽

Tricalcium Silicate ◽

First Principles Calculations ◽

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First principles calculations of optical properties for oxygen vacancies in binary metal oxides

The Journal of Chemical Physics ◽

10.1063/1.5078682 ◽

2019 ◽

Vol 150 (4) ◽

pp. 044702 ◽

Cited By ~ 8

Author(s):

Jack Strand ◽

Sergey K. Chulkov ◽

Matthew B. Watkins ◽

Alexander L. Shluger

Keyword(s):

Optical Properties ◽

Metal Oxides ◽

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations ◽

Binary Metal ◽

Binary Metal Oxides

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Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/b813881h ◽

2009 ◽

Vol 11 (27) ◽

pp. 5550 ◽

Cited By ~ 19

Author(s):

Akihide Kuwabara ◽

Reidar Haugsrud ◽

Svein Stølen ◽

Truls Norby

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations

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Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations

Journal of Materials Research ◽

10.1557/jmr.2017.289 ◽

2017 ◽

Vol 32 (19) ◽

pp. 3642-3649 ◽

Cited By ~ 4

Author(s):

Yong Pan ◽

Yuanhua Lin

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Alloying Elements ◽

First Principles Calculations ◽

Image Position ◽

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Abstract

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A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽

10.3390/ma12040555 ◽

2019 ◽

Vol 12 (4) ◽

pp. 555 ◽

Cited By ~ 1

Author(s):

Michael Snure ◽

Timothy Prusnick ◽

Elisabeth Bianco ◽

Stefan Badescu

Keyword(s):

Band Structure ◽

First Principles ◽

Theoretical Study ◽

Narrow Band ◽

Low Frequency ◽

Future Research ◽

First Principles Calculations ◽

Raman Analysis ◽

Raman Modes ◽

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In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

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