Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2018.09.030 ◽

2018 ◽

Vol 511 ◽

pp. 375-389 ◽

Author(s):

Yueh-Lin Lee ◽

Jamie Holber ◽

Hari P. Paudel ◽

Dan C. Sorescu ◽

David J. Senor ◽

...

Keyword(s):

Density Functional Theory ◽

Point Defect ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Stress Impact on Formation Enthalpy of Intrinsic Point Defect around Dopant Atom in Ge Crystal

ECS Journal of Solid State Science and Technology ◽

10.1149/2.0131707jss ◽

2017 ◽

Vol 6 (7) ◽

pp. P383-P398

Author(s):

Shunta Yamaoka ◽

Koji Kobayashi ◽

Koji Sueoka

Keyword(s):

Density Functional Theory ◽

Point Defect ◽

Density Functional ◽

Formation Enthalpy ◽

Intrinsic Point Defect ◽

Dopant Atom ◽

Density Functional Theory Study ◽

Functional Theory

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Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2007.04.041 ◽

2007 ◽

Vol 446-447 ◽

pp. 469-473 ◽

Author(s):

Q. Shi ◽

J. Voss ◽

H.S. Jacobsen ◽

K. Lefmann ◽

M. Zamponi ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Scattering ◽

Point Defect ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quasielastic Neutron ◽

Aluminum Hydrides ◽

Quasielastic Neutron Scattering ◽

Point Defect Dynamics

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Periodic Density Functional Theory Study of Methane Activation over La2O3: Activity of O2-, O-, O22-, Oxygen Point Defect, and Sr2+-Doped Surface Sites

Journal of the American Chemical Society ◽

10.1021/ja0121235 ◽

2002 ◽

Vol 124 (28) ◽

pp. 8452-8461 ◽

Author(s):

Michael S. Palmer ◽

Matthew Neurock ◽

Michael M. Olken

Keyword(s):

Density Functional Theory ◽

Point Defect ◽

Density Functional ◽

Methane Activation ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

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Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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