Size effects on formation energies and electronic structures of oxygen and zinc vacancies in ZnO nanowires: A first-principles study

2011 ◽  
Vol 109 (4) ◽  
pp. 044306-044306-5 ◽  
Author(s):  
D. Q. Fang ◽  
R. Q. Zhang
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Electronic Structures ◽  
Zno Nanowires ◽  
First Principles Study ◽  
Formation Energies

Size Effect of Piezoelectricity in ZnO Nanowires: A First-Principles Study

2015 ◽  
Vol 645-646 ◽  
pp. 275-280
Author(s):  
Chuan Qion Qin ◽  
You Song Gu ◽  
Xu Sun ◽  
Chen Li ◽  
Yue Zhang
Keyword(s):  
Density Functional Theory ◽  
Size Effect ◽  
First Principles ◽  
Size Effects ◽  
Density Functional ◽  
Piezoelectric Properties ◽  
Zno Nanowires ◽  
New Method ◽  
Functional Theory ◽  
First Principles Study

Piezoelectric properties of ZnO nanowires orientated along [0001] are investigated via density functional theory (DFT). A new method to calculate the volume of nanowires was proposed, which is crucial to the value of piezoelectric coefficients. Results show that the axial effective piezoelectric coefficients are 29.99 Cm-2, 25.93 Cm-2, 22.82 Cm-2 for ZnO nanowires with diameters of about 0.6 nm, 1.2 nm, 1.8 nm, which are considerably larger than that of the bulk (20.19Cm-2). It is found that the change in volume during the strain played a dominated role in size effects. This work helps to gain a deeper understanding of the piezoelectric size effects in ZnO nanowires.

FIRST-PRINCIPLES STUDY OF OXYGEN-VACANCY Cu2O (111) SURFACE

2012 ◽  
Vol 11 (06) ◽  
pp. 1261-1280 ◽  
Author(s):  
HUANWEN WU ◽  
NING ZHANG ◽  
HONGMING WANG ◽  
SANGUO HONG
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Oxygen Vacancies ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Formation Energies ◽  
Geometric And Electronic Properties

Geometric and electronic properties and vacancy formation energies for two kinds of oxygen-vacancy Cu 2 O (111) surfaces have been investigated by first-principles calculations. Results show that the relaxation happens mainly on the top three trilayers of surfaces. Two vacancies trap electrons of -0.11e and -0.27e, respectively. The effects of oxygen vacancies on the electronic structures are found rather localized. The electronic structures suggest that the oxygen vacancies enhance the electron donating ability of the surfaces to some extent. The energies of 1.75 and 1.43 eV for the formation of oxygen vacancies are rather low, which indicates the partially reduced surfaces are stable and easy to produce.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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