Electronic structure of oxygen-terminated zigzag graphene nanoribbons: A hybrid density functional theory study

Ashwin Ramasubramaniam

doi:10.1103/physrevb.81.245413

Electronic structure of oxygen-terminated zigzag graphene nanoribbons: A hybrid density functional theory study

Physical Review B ◽

10.1103/physrevb.81.245413 ◽

2010 ◽

Vol 81 (24) ◽

Cited By ~ 42

Author(s):

Ashwin Ramasubramaniam

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Graphene Nanoribbons ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional ◽

Zigzag Graphene Nanoribbons

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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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Hybrid density functional theory study of vanadium doping in stoichiometric and congruent LiNbO3

Physical Review B ◽

10.1103/physrevb.99.035147 ◽

2019 ◽

Vol 99 (3) ◽

Cited By ~ 6

Author(s):

Yongjun Fan ◽

Lili Li ◽

Yanlu Li ◽

Xueqin Sun ◽

Xian Zhao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Vanadium Doping ◽

Hybrid Density Functional

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Electronic structure of bulk AnO 2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO 2 and PuO 2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2016.10.005 ◽

2016 ◽

Vol 482 ◽

pp. 124-134 ◽

Cited By ~ 17

Author(s):

Joseph P.W. Wellington ◽

Andrew Kerridge ◽

Jonathan Austin ◽

Nikolas Kaltsoyannis

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Water Adsorption ◽

Cluster Method ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid density functional theory study of Cu(In1−xGax)Se2 band structure for solar cell application

AIP Advances ◽

10.1063/1.4893238 ◽

2014 ◽

Vol 4 (8) ◽

pp. 087118 ◽

Cited By ~ 6

Author(s):

Xu-Dong Chen ◽

Lin Chen ◽

Qing-Qing Sun ◽

Peng Zhou ◽

David Wei Zhang

Keyword(s):

Density Functional Theory ◽

Solar Cell ◽

Band Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Solar Cell Application ◽

Hybrid Density Functional

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High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00253-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 23-27 ◽

Cited By ~ 14

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

High Level ◽

Hybrid Density Functional

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Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

Physical Review B ◽

10.1103/physrevb.81.161103 ◽

2010 ◽

Vol 81 (16) ◽

Cited By ~ 60

Author(s):

Jeremy P. Allen ◽

David O. Scanlon ◽

Graeme W. Watson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Silver Oxide ◽

Mixed Valence ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations

Physical Review B ◽

10.1103/physrevb.83.155209 ◽

2011 ◽

Vol 83 (15) ◽

Cited By ~ 45

Author(s):

Run Long ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00196-1 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 149-152 ◽

Cited By ~ 13

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Hybrid Density Functional Theory ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Level ◽

Hybrid Density Functional

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Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

Physical Review B ◽

10.1103/physrevb.88.035305 ◽

2013 ◽

Vol 88 (3) ◽

Cited By ~ 35

Author(s):

Yoyo Hinuma ◽

Fumiyasu Oba ◽

Yu Kumagai ◽

Isao Tanaka

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Band Offsets ◽

Hybrid Density Functional

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Electronic structure and magnetic properties of the Mg-rich intermetallic NdNiMg5 by hybrid density functional theory

Intermetallics ◽

10.1016/j.intermet.2020.106969 ◽

2020 ◽

Vol 127 ◽

pp. 106969

Author(s):

Shahid Mehmood ◽

Zahid Ali ◽

Muhammad Sadiq ◽

Imad Khan ◽

Iftikhar Ahmad

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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