First principles study on point defect of Ba substituting for K in KDP crystals

High Power Laser and Particle Beams ◽

10.3788/hplpb20112305.1370 ◽

2011 ◽

Vol 23 (5) ◽

pp. 1370-1372

Author(s):

高慧 Gao Hui ◽

孙洵 Sun Xun ◽

刘宝安 Liu Bao’an ◽

纪少华 Ji Shaohua ◽

徐明霞 Xu Mingxia ◽

...

Keyword(s):

Point Defect ◽

First Principles ◽

First Principles Study ◽

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A comparative first-principles study of point defect properties in the layered MX2 (M = Mo, W; X = S, Te): Substitution by the groups III, V and VII elements

Computational Materials Science ◽

10.1016/j.commatsci.2018.10.004 ◽

2019 ◽

Vol 156 ◽

pp. 280-285 ◽

Author(s):

Dan Guo ◽

Kaike Yang ◽

Tao Shen ◽

Jin Xiao ◽

Li-Ming Tang ◽

...

Keyword(s):

Point Defect ◽

First Principles ◽

First Principles Study

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FIRST-PRINCIPLES STUDY OF EFFECT OF POINT DEFECT ON ADSORPTION AND DIFFUSION OF OXYGEN AT γ-TiAl (100) SURFACE

ACTA METALLURGICA SINICA ◽

10.3724/sp.j.1037.2013.00408 ◽

2013 ◽

Vol 49 (11) ◽

pp. 1387

Author(s):

Liying ZHOU ◽

Fuhe WANG

Keyword(s):

Point Defect ◽

First Principles ◽

First Principles Study ◽

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First principles study of point defect effects on iodine diffusion in zirconium

Nuclear Materials and Energy ◽

10.1016/j.nme.2018.07.006 ◽

2018 ◽

Vol 16 ◽

pp. 238-244

Author(s):

Rui Tu ◽

Qin Liu ◽

Cheng Zeng ◽

Yingying Li ◽

Wei Xiao

Keyword(s):

Point Defect ◽

First Principles ◽

First Principles Study ◽

Iodine Diffusion

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Point defect thermodynamics and diffusion in Fe3C: A first-principles study

Acta Materialia ◽

10.1016/j.actamat.2008.03.012 ◽

2008 ◽

Vol 56 (13) ◽

pp. 3236-3244 ◽

Author(s):

Chao Jiang ◽

B.P. Uberuaga ◽

S.G. Srinivasan

Keyword(s):

Point Defect ◽

First Principles ◽

First Principles Study ◽

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Influence of (Li/Na/K) Doping and Point Defect (VAl, Hi) on the Magnetic and Photocatalytic Performance of AlN: A First-principles Study

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2021.124706 ◽

2021 ◽

pp. 124706

Author(s):

Zhichao Wang ◽

Qingyu Hou ◽

Yuqin Guan ◽

Shulin Sha ◽

Meixu Chen

Keyword(s):

Point Defect ◽

First Principles ◽

Photocatalytic Performance ◽

First Principles Study

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First-Principles Study of Point Defect Formation in AgNbO3

Japanese Journal of Applied Physics ◽

10.7567/jjap.52.09kf08 ◽

2013 ◽

Vol 52 (9S1) ◽

pp. 09KF08 ◽

Author(s):

Hiroki Moriwake ◽

Craig A. J. Fisher ◽

Akihide Kuwabara ◽

Desheng Fu

Keyword(s):

Point Defect ◽

First Principles ◽

Defect Formation ◽

First Principles Study

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First-principles study of the structure and properties of cationic doping of KDP crystals

10.1117/12.2606829 ◽

2021 ◽

Author(s):

Zhixin Sun ◽

Zhen Fan ◽

Chao Xin ◽

Hui Li ◽

Guangyong Jin

Keyword(s):

First Principles ◽

Structure And Properties ◽

First Principles Study ◽

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Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study

Chinese Physics Letters ◽

10.1088/0256-307x/27/7/073101 ◽

2010 ◽

Vol 27 (7) ◽

pp. 073101 ◽

Author(s):

Gao Hui ◽

Sun Xun ◽

Liu Bao-An ◽

Xu Ming-Xia ◽

Hu Guo-Hang ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

First Principles Study ◽

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First-principles study of point-defect structures inC15ZrCo2andZrCr2andB2ZrCo

Physical Review B ◽

10.1103/physrevb.68.134110 ◽

2003 ◽

Vol 68 (13) ◽

Author(s):

M. Krčmar ◽

C. L. Fu

Keyword(s):

Point Defect ◽

First Principles ◽

Defect Structures ◽

First Principles Study

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Point defect interactions in iron lattice: a first-principles study

RSC Advances ◽

10.1039/c6ra05969d ◽

2016 ◽

Vol 6 (51) ◽

pp. 45250-45258 ◽

Author(s):

TianWei He ◽

YeHua Jiang ◽

Rong Zhou ◽

Jing Feng

Keyword(s):

Point Defect ◽

Point Defects ◽

First Principles ◽

First Principles Calculations ◽

First Principles Study ◽

Interstitial Atoms ◽

Defect Interactions

The interaction of point defects (interstitial atoms and vacancy) in both BCC Fe and FCC Fe lattices were investigated by first-principles calculations.

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