Structural and electronic properties of nanosize semiconductor CeSi0/− (n = 4–20) material: A double-hybrid density functional theory investigation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2019.112635 ◽

2019 ◽

Vol 1170 ◽

pp. 112635 ◽

Author(s):

Yaqing Chen ◽

Jucai Yang ◽

Caixia Dong

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Structural and electronic properties of UnOm (n=1-3,m=1-3n) clusters: A theoretical study using screened hybrid density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4948779 ◽

2016 ◽

Vol 144 (18) ◽

pp. 184304 ◽

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Structural and electronic properties of nanosize semiconductor HfSin0/−/2− (n = 6–16) material: a double-hybrid density functional theory investigation

Journal of Molecular Modeling ◽

10.1007/s00894-020-04352-1 ◽

2020 ◽

Vol 26 (4) ◽

Author(s):

Caixia Dong ◽

Jucai Yang ◽

Jun Lu

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Erratum: “Structural and electronic properties of UnOm (n=1-3, m=1-3n) clusters: A theoretical study using screened hybrid density functional theory” [J. Chem. Phys. 144, 184304 (2016)]

The Journal of Chemical Physics ◽

10.1063/5.0007294 ◽

2020 ◽

Vol 152 (13) ◽

pp. 139901

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Chem Phys ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Structural and electronic properties of ScnOm(n=1−3,m=1−2n) clusters: Theoretical study using screened hybrid density functional theory

Physical Review B ◽

10.1103/physrevb.84.205430 ◽

2011 ◽

Vol 84 (20) ◽

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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A comprehensive study ofg-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

Journal of Applied Physics ◽

10.1063/1.5018325 ◽

2018 ◽

Vol 123 (6) ◽

pp. 065702 ◽

Author(s):

Carlos M. O. Bastos ◽

Fernando P. Sabino ◽

Guilherme M. Sipahi ◽

Juarez L. F. Da Silva

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional ◽

Comprehensive Study

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Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/23/4/045004 ◽

2010 ◽

Vol 23 (4) ◽

pp. 045004 ◽

Author(s):

C Franchini ◽

Xing-Qiu Chen ◽

R Podloucky

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory

Physical Review B ◽

10.1103/physrevb.76.033101 ◽

2007 ◽

Vol 76 (3) ◽

Author(s):

Ionut D. Prodan ◽

Gustavo E. Scuseria ◽

Richard L. Martin

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Systematic Study ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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A hybrid density functional theory study of the anion distribution and applied electronic properties of the LaTiO2N semiconductor photocatalyst

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02606g ◽

2015 ◽

Vol 17 (29) ◽

pp. 19631-19636 ◽

Author(s):

Xin Wang ◽

Zhaosheng Li ◽

Zhigang Zou

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Anion Distribution ◽

Hybrid Density Functional ◽

Semiconductor Photocatalyst

The LaTiO2N structure is theoretically obtained as aperiodic stacks of primitive cells.

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Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2011.07.056 ◽

2011 ◽

Vol 513 (4-6) ◽

pp. 218-223 ◽

Author(s):

Run Long ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Anatase Tio2 ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Luminescence and electronic properties of Ba2MgSi2O7:Eu2+: a combined experimental and hybrid density functional theory study

Journal of Materials Chemistry C ◽

10.1039/c4tc01332h ◽

2014 ◽

Vol 2 (39) ◽

pp. 8328-8332 ◽

Author(s):

Jing Yan ◽

Lixin Ning ◽

Yucheng Huang ◽

Chunmeng Liu ◽

Dejian Hou ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electronic Properties ◽

Density Functional ◽

Low Voltage ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

Luminescence and electronic properties of Ba2MgSi2O7:Eu2+ were investigated under optical and low-voltage cathode ray excitations and by hybrid DFT calculations.

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