Influence of oxygen vacancies on the dielectric properties of hafnia: First-principles calculations

2007 ◽  
Vol 75 (9) ◽  
Author(s):  
Eric Cockayne
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations

Pressure effects on the metallization and dielectric properties of GaP

2021 ◽  
Author(s):  
Hao Liu ◽  
Jia Wang ◽  
Guozhao Zhang ◽  
Yonghao Han ◽  
Baojia Wu ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
High Pressures ◽  
Pressure Effects ◽  
First Principles Calculations ◽  
Impedance Measurements ◽  
Resistivity Measurements

The metallization and dielectric properties of GaP were systematically studied under high pressures up to 30.2 GPa with resistivity measurements, impedance measurements and first-principles calculations. GaP was found to transform...

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

2019 ◽  
Vol 150 (4) ◽  
pp. 044702 ◽  
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

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

2009 ◽  
Vol 11 (27) ◽  
pp. 5550 ◽  
Author(s):  
Akihide Kuwabara ◽  
Reidar Haugsrud ◽  
Svein Stølen ◽  
Truls Norby
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations

Large polarization and dielectric response in epitaxial SrZrO3 films

2016 ◽  
Vol 18 (11) ◽  
pp. 7680-7687 ◽  
Author(s):  
Hao Tian ◽  
Ai-Jie Mao ◽  
Hong Jian Zhao ◽  
Yingqi Cui ◽  
Hui Li ◽  
...  
Keyword(s):  
Thin Films ◽  
Dielectric Properties ◽  
First Principles ◽  
Dielectric Response ◽  
Misfit Strain ◽  
First Principles Calculations

First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain.

Electronic structure, optical and dielectric properties of BaTiO3/CaTiO3/SrTiO3 ferroelectric superlattices from first-principles calculations

2015 ◽  
Vol 3 (33) ◽  
pp. 8625-8633 ◽  
Author(s):  
Bingcheng Luo ◽  
Xiaohui Wang ◽  
Enke Tian ◽  
Guowu Li ◽  
Longtu Li
Keyword(s):  
Electronic Structure ◽  
Dielectric Properties ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Lattice Vibrations ◽  
First Principles Calculations ◽  
Optical Dielectric

The electronic structure, lattice vibrations, and optical, dielectric and thermodynamic properties of BaTiO3/CaTiO3/SrTiO3 (BT/CT/ST) ferroelectric superlattices are calculated by using first-principles calculations.

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

2016 ◽  
Vol 120 (23) ◽  
pp. 233105 ◽  
Author(s):  
Faisal Mehmood ◽  
Ruth Pachter ◽  
Neil R. Murphy ◽  
Walter E. Johnson ◽  
Chintalapalle V. Ramana
Keyword(s):  
Optical Properties ◽  
Tungsten Oxide ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Effect Of Oxygen

Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

2021 ◽  
Vol 23 (36) ◽  
pp. 20444-20452
Author(s):  
Lihong Zhang ◽  
Shunqing Wu ◽  
Jianwei Shuai ◽  
Zhufeng Hou ◽  
Zizhong Zhu
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Temperature And Pressure

The oxygen vacancy (left panel) and the vacancy formation energy as a function of temperature and pressure (right panel).

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