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

Gui-Yang Huang; Giovanni Pastore; Brian D. Wirth

doi:10.1063/5.0021951

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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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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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 ◽

And Diffusion

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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 ◽

Cited By ~ 38

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 on energetics of intrinsic point defects inLaAlO3

Physical Review B ◽

10.1103/physrevb.80.104115 ◽

2009 ◽

Vol 80 (10) ◽

Cited By ~ 59

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 ◽

Cited By ~ 18

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 ◽

Α Al2o3

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First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects

Physical Review B ◽

10.1103/physrevb.73.205203 ◽

2006 ◽

Vol 73 (20) ◽

Cited By ~ 377

Author(s):

Paul Erhart ◽

Karsten Albe ◽

Andreas Klein

Keyword(s):

Band Structure ◽

Point Defects ◽

First Principles ◽

Size Effects ◽

Finite Size ◽

Volume Relaxation ◽

Finite Size Effects ◽

Intrinsic Point Defects ◽

First Principles Study

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Interactions between Er dopant and intrinsic point defects of ZnO: a first-principles study

Materials Research Express ◽

10.1088/2053-1591/aa6292 ◽

2017 ◽

Vol 4 (3) ◽

pp. 035903 ◽

Cited By ~ 5

Author(s):

Zhisen Meng ◽

Xiaoming Mo ◽

Xi Cheng ◽

Yulu Zhou ◽

Xiaoma Tao ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study

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First-Principles Study on Intrinsic Point Defects in Rhombohedral LaAlO$_{3}$ and Their Effects on Electrical Properties

Japanese Journal of Applied Physics ◽

10.1143/jjap.51.041103 ◽

2012 ◽

Vol 51 ◽

pp. 041103 ◽

Cited By ~ 3

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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