Formation and diffusion of intrinsic point defects in bulk and monolayer MoS 2 : first principles study

physica status solidi (b) ◽

10.1002/pssb.202100479 ◽

2021 ◽

Author(s):

Vasilii Gusakov ◽

Julia Gusakova ◽

Beng Kang Tay

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study ◽

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First-Principles Study of Intrinsic Point Defects and Optical Properties of SmNiO3

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c10480 ◽

2020 ◽

Author(s):

Yuanyuan Cui ◽

Junsong Ren ◽

Guang Yang ◽

Yanfeng Gao

Keyword(s):

Optical Properties ◽

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study

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Influence of irradiation-induced point defects on the dissolution and diffusion properties of hydrogen in α-Al2O3: a first-principles study

Nuclear Fusion ◽

10.1088/1741-4326/abcf8c ◽

2020 ◽

Author(s):

Xin-Dong Pan ◽

Yu-Ping Xu ◽

Tao Lu ◽

Hai-Shan Zhou ◽

Xiaochun Li ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

First Principles Study ◽

Α Al2o3 ◽

And Diffusion ◽

Diffusion Properties

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First-Principles Study on Intrinsic Point Defects in Rhombohedral LaAlO3and Their Effects on Electrical Properties

Japanese Journal of Applied Physics ◽

10.7567/jjap.51.041103 ◽

2012 ◽

Vol 51 (4R) ◽

pp. 041103

Author(s):

Xiaojun Xie ◽

Yonghong Cheng ◽

Bing Xiao ◽

Yoshimichi Ohki

Keyword(s):

Electrical Properties ◽

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study

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Convergence of the formation energies of intrinsic point defects in wurtzite ZnO: first-principles study by projector augmented wave method

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/18/5/002 ◽

2006 ◽

Vol 18 (5) ◽

pp. 1495-1508 ◽

Author(s):

Jun-Liang Zhao ◽

Wenqing Zhang ◽

Xiao-Min Li ◽

Ji-Wei Feng ◽

Xun Shi

Keyword(s):

Point Defects ◽

First Principles ◽

Wave Method ◽

Intrinsic Point Defects ◽

First Principles Study ◽

Projector Augmented Wave ◽

Formation Energies

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First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects

The Journal of Physical Chemistry C ◽

10.1021/jp304861d ◽

2012 ◽

Vol 116 (41) ◽

pp. 21780-21787 ◽

Author(s):

Liu-Jiang Zhou ◽

Z. F. Hou ◽

Li-Ming Wu

Keyword(s):

Point Defects ◽

First Principles ◽

First Principles Study ◽

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First-principles study of native point defects and diffusion behaviors of helium in zirconium carbide

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2015.06.008 ◽

2015 ◽

Vol 465 ◽

pp. 161-166 ◽

Author(s):

Xiaoyong Yang ◽

Yong Lu ◽

Ping Zhang

Keyword(s):

Point Defects ◽

First Principles ◽

Zirconium Carbide ◽

Native Point Defects ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Behaviors

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First-principles study on energetics of intrinsic point defects inLaAlO3

Physical Review B ◽

10.1103/physrevb.80.104115 ◽

2009 ◽

Vol 80 (10) ◽

Author(s):

Xin Luo ◽

Biao Wang ◽

Yue Zheng

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study

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First-Principles Study of Intrinsic Point Defects of Monolayer GeS

Chinese Physics Letters ◽

10.1088/0256-307x/38/2/026103 ◽

2021 ◽

Vol 38 (2) ◽

pp. 026103

Author(s):

Chen Qiu ◽

Ruyue Cao ◽

Cai-Xin Zhang ◽

Chen Zhang ◽

Dan Guo ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study

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Hydrogen interactions with intrinsic point defects in hydrogen permeation barrier of α-Al2O3: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01382d ◽

2014 ◽

Vol 16 (33) ◽

pp. 17523 ◽

Author(s):

Guikai Zhang ◽

Yongjie Lu ◽

Xiaolin Wang

Keyword(s):

Point Defects ◽

First Principles ◽

Hydrogen Permeation ◽

Intrinsic Point Defects ◽

First Principles Study ◽

Hydrogen Permeation Barrier ◽

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First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Journal of Applied Physics ◽

10.1063/5.0021951 ◽

2020 ◽

Vol 128 (14) ◽

pp. 145102

Author(s):

Gui-Yang Huang ◽

Giovanni Pastore ◽

Brian D. Wirth

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study ◽

Uranium Monocarbide

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