Hybrid density functional theory for the stability and electronic properties of Fe-doped cluster defects in KDP crystal

CrystEngComm ◽

10.1039/d1ce01140e ◽

2021 ◽

Author(s):

Tingting Sui ◽

Chubin Wan ◽

Mingxia Xu ◽

Xun Sun ◽

Xinguang Xu ◽

...

Keyword(s):

Density Functional ◽

Potassium Dihydrogen Phosphate ◽

Laser Damage ◽

Dihydrogen Phosphate ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Kdp Crystal ◽

Potassium Dihydrogen ◽

The Stability ◽

Hybrid Density Functional

Defects have always been considered as one of the important factors to reduce the laser damage thresholds of potassium dihydrogen phosphate (KH2PO4, KDP). However, defects in crystal often do not...

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Density Functional Theory Studies on Coumarin Doped Potassium Dihydrogen Phosphate Crystals for Possible Laser Applications

Advanced Science Engineering and Medicine ◽

10.1166/asem.2019.2431 ◽

2019 ◽

Vol 11 (9) ◽

pp. 842-849

Author(s):

Rajesh S. Kumar ◽

P. Kumaresan ◽

S. Nithiyanantham ◽

Sambath K. Kumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potassium Dihydrogen Phosphate ◽

Dihydrogen Phosphate ◽

Laser Applications ◽

Functional Theory ◽

Potassium Dihydrogen

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Hybrid density functional theory insight into the stability and microscopic properties of Bi-doped LiNbO3 : Lone electron pair effect

Physical Review B ◽

10.1103/physrevb.96.115118 ◽

2017 ◽

Vol 96 (11) ◽

Cited By ~ 8

Author(s):

Lili Li ◽

Yanlu Li ◽

Xian Zhao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Lone Electron Pair ◽

Electron Pair ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

The Stability ◽

Hybrid Density Functional ◽

Insight Into

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Hybrid density functional theory, Gaussian, and complete basis set ab initio studies of the stability of aluminium monocarbonyl and aluminium isocarbonyl

Chemical Physics ◽

10.1016/s0301-0104(97)00073-6 ◽

1997 ◽

Vol 219 (1) ◽

pp. 57-62 ◽

Cited By ~ 34

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Complete Basis ◽

Complete Basis Set ◽

The Stability ◽

Hybrid Density Functional

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Adsorption mechanisms of metal ions on the potassium dihydrogen phosphate (1 0 0) surface: A density functional theory-based investigation

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2018.03.073 ◽

2018 ◽

Vol 522 ◽

pp. 256-263 ◽

Cited By ~ 3

Author(s):

Yulin Wu ◽

Lei Zhang ◽

Yao Liu ◽

Yunpeng Qu

Keyword(s):

Density Functional Theory ◽

Metal Ions ◽

Density Functional ◽

Potassium Dihydrogen Phosphate ◽

Dihydrogen Phosphate ◽

Functional Theory ◽

Potassium Dihydrogen ◽

Adsorption Mechanisms

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Quadratic complete basis set ab initio and hybrid density functional theory studies of the stability of HNC, HCN, H2NCH and HNCH2, their isomerizations, and the hydrogen insertion reactions for HCN and HNC

Journal of the Chemical Society Faraday Transactions ◽

10.1039/a701165b ◽

1997 ◽

Vol 93 (14) ◽

pp. 2355-2359 ◽

Cited By ~ 32

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Insertion Reactions ◽

Functional Theory ◽

Complete Basis Set ◽

The Stability ◽

Hybrid Density Functional ◽

Hydrogen Insertion

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First-principles Studies on Optical Absorption of [010] Screw Dislocation in KDP Crystal

CrystEngComm ◽

10.1039/d1ce00987g ◽

2021 ◽

Author(s):

Xuanyu Jiang ◽

Yang Li ◽

Liening Wei ◽

Mingxia Xu ◽

Lisong Zhang ◽

...

Keyword(s):

Optical Absorption ◽

Screw Dislocation ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Potassium Dihydrogen Phosphate ◽

Dihydrogen Phosphate ◽

Total System ◽

Kdp Crystal ◽

Potassium Dihydrogen

The structure, total system energies, electronic structures and optical absorption of the [010] screw dislocation in potassium dihydrogen phosphate (KH2PO4, KDP) crystal are investigated in the framework of density functional...

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

RSC Advances ◽

10.1039/c8ra03047b ◽

2018 ◽

Vol 8 (34) ◽

pp. 18889-18895 ◽

Cited By ~ 10

Author(s):

Biao Wang ◽

Xukai Luo ◽

Junli Chang ◽

Xiaorui Chen ◽

Hongkuan Yuan ◽

...

Keyword(s):

Charge Separation ◽

Density Functional ◽

Van Der Waals ◽

Light Response ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Visible Light Response ◽

Efficient Charge ◽

Hybrid Density Functional ◽

Photocatalytic Applications

In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications.

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Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽

10.1039/c5ra13962g ◽

2015 ◽

Vol 5 (96) ◽

pp. 78864-78873 ◽

Cited By ~ 1

Author(s):

Subhi Baishya ◽

Ramesh Ch. Deka

Keyword(s):

Density Functional ◽

Water Gas Shift ◽

Hybrid Density Functional Theory ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Cationic Monomer ◽

Shift Reaction ◽

Supported Gold ◽

Water Gas ◽

Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

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Hybrid density functional theory for the stability and electronic properties of Fe-doped cluster defects in KDP crystal

Density Functional Theory Studies on Coumarin Doped Potassium Dihydrogen Phosphate Crystals for Possible Laser Applications

Hybrid density functional theory insight into the stability and microscopic properties of Bi-doped LiNbO3 : Lone electron pair effect

Hybrid density functional theory, Gaussian, and complete basis set ab initio studies of the stability of aluminium monocarbonyl and aluminium isocarbonyl

Adsorption mechanisms of metal ions on the potassium dihydrogen phosphate (1 0 0) surface: A density functional theory-based investigation

Quadratic complete basis set ab initio and hybrid density functional theory studies of the stability of HNC, HCN, H2NCH and HNCH2, their isomerizations, and the hydrogen insertion reactions for HCN and HNC

First-principles Studies on Optical Absorption of [010] Screw Dislocation in KDP Crystal

Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

Adsorption mechanisms of metal ions on the potassium dihydrogen phosphate (1 0 0) surface: A density functional theory-based investigation