The effect of doping with rare earth elements (Sc, Y, and La) on the stability, structural, electronic and photocatalytic properties of the O-terminated ZnO surface; A first-principles study

2018 ◽  
Vol 457 ◽  
pp. 315-322 ◽  
Author(s):  
M.A. Lahmer
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
Photocatalytic Properties ◽  
First Principles Study ◽  
The Stability ◽  
Effect Of Doping

Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

2018 ◽  
Vol 112 ◽  
pp. 153-157 ◽  
Author(s):  
Haiyan Wang ◽  
Xueyun Gao ◽  
Huiping Ren ◽  
Shuming Chen ◽  
Zhaofeng Yao
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
Diffusion Coefficients ◽  
First Principles Study

A first-principles study of B2 NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu

2013 ◽  
Vol 22 (2) ◽  
pp. 027102 ◽  
Author(s):  
Jun-Qi He ◽  
You Wang ◽  
Mu-Fu Yan ◽  
Zhao-Yi Pan ◽  
Li-Xin Guo
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
First Principles Study

First principles study on hydrogen doping induced metal-to-insulator transition in rare earth nickelates RNiO3 (R = Pr, Nd, Sm, Eu, Gd, Tb, Dy, Yb)

2020 ◽  
Vol 22 (13) ◽  
pp. 6888-6895 ◽  
Author(s):  
Pilsun Yoo ◽  
Peilin Liao
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
Electronic Structures ◽  
Insulator Transition ◽  
Chemical Doping ◽  
First Principles Study ◽  
Hydrogen Doping ◽  
Metal To Insulator Transition

We report how the geometry and electronic structures for chemical doping induced metal-to-insulator transition in RNiO3 can be tailored by different rare-earth elements.

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

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