Graphene sheet with periodic vacancy: A first principles study

Magnetic Properties ◽

Electronic Structure ◽

Band Gap ◽

Graphene Sheet ◽

First Principles ◽

Density Functional ◽

Computational Analysis ◽

Functional Theory ◽

Abstract We present a comprehensive first-principles study of the electronic structure of graphene sheet with periodic vacancy. We report the structural, electronic, and magnetic properties of the graphene sheet with periodic vacancy that possess 48 C & 28 H atoms. Computational analysis based on density functional theory predicts that the periodic vacancy can modulate the properties of graphene sheet. Results show that periodic vacancies lead to the manipulation of band gap & could be utilized to tailor the electronic properties of the sheet. Also, it is found that, the graphene sheet with periodic vacancy is non-magnetic in nature.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

Physical Chemistry Chemical Physics ◽

10.1039/c7cp03675b ◽

2017 ◽

Vol 19 (42) ◽

pp. 28928-28935 ◽

Cited By ~ 4

Author(s):

Ya Yang ◽

Jihua Zhang ◽

Shunbo Hu ◽

Yabei Wu ◽

Jincang Zhang ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Cation Vacancies ◽

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies.

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01359k ◽

2017 ◽

Vol 19 (23) ◽

pp. 15021-15029 ◽

Cited By ~ 7

Author(s):

Yusheng Wang ◽

Nahong Song ◽

Min Jia ◽

Dapeng Yang ◽

Chikowore Panashe ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

Electronic And Magnetic Properties

Functional Theory ◽

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

Atomic and electronic structure of solids of Ge2Br2PN, Ge2I2PN, Sn2Cl2PN, Sn2Br2PN and Sn2I2PN inorganic double helices: a first principles study

RSC Advances ◽

10.1039/d0ra02007a ◽

2020 ◽

Vol 10 (25) ◽

pp. 14714-14719

Author(s):

T. K. Bijoy ◽

P. Murugan ◽

Vijay Kumar

Keyword(s):

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

First Principles Study ◽

Double Helices ◽

Atomic And Electronic Structure

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A2B2PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices.

Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽

10.1039/c7ra08777b ◽

2017 ◽

Vol 7 (83) ◽

pp. 52449-52455 ◽

Cited By ~ 6

Author(s):

Qiang Zhao ◽

Zheng Zhang ◽

Xiaoping Ouyang

Keyword(s):

High Pressure ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Calculation Method ◽

Density Functional ◽

First Principles Calculation ◽

Functional Theory ◽

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684118500197 ◽

2018 ◽

Vol 07 (03) ◽

pp. 1850019 ◽

Cited By ~ 2

Author(s):

S. Belhachi ◽

S. Amari ◽

B. Bouhafs

Keyword(s):

Magnetic Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Magnetic Ordering ◽

Functional Theory ◽

The Density Functional Theory ◽

Indirect Band Gap

We present first-principles calculations of the structural, electronic and magnetic properties of Gd-doped [Formula: see text] based on the density functional theory within [Formula: see text] schemes. It is found that Gd atom favors substituting for Al site. Compared with undoped [Formula: see text], the Gd-doped [Formula: see text] has become an indirect band gap semiconductor of reduced band gap. The magnetic moment [Formula: see text] per molecule mainly comes from Gd ion with little contribution from the Ga, Al and N atoms. It is confirmed that the ferromagnetic configuration is stable for [Formula: see text]. It is found also that there is hybridization between the forbital of the Gd atom and the [Formula: see text] orbital of the N atom.

First-principles study on ferromagnetism in 4H-SiC codoped with Al and Mn

New Journal of Chemistry ◽

10.1039/c8nj01171k ◽

2018 ◽

Vol 42 (12) ◽

pp. 9393-9397 ◽

Cited By ~ 8

Author(s):

Long Lin ◽

Linghao Zhu ◽

Ruiqi Zhao ◽

Hualong Tao ◽

Jingtao Huang ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Functional Theory ◽

The electronic structures and magnetic properties in 4H-SiC codoped with Al and Mn have been investigated systematically based on density functional theory.

Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study

RSC Advances ◽

10.1039/c6ra04916h ◽

2016 ◽

Vol 6 (54) ◽

pp. 48779-48787 ◽

Cited By ~ 9

Author(s):

Xiangjian Wang ◽

Gaoyang Gou ◽

Dawei Wang ◽

Haiyan Xiao ◽

Yang Liu ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Metal Organic Framework ◽

Metal Organic Frameworks ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

First Principles Study ◽

Metal Organic

Novel multiferroic Metal–Organic-Frameworks (MOFs) [AmH][M(HCOO)3] are investigated in structural, electronic and magnetic properties using density functional theory.

Theoretical Investigation of the Band Alignment at the LaAlO3/SrTiO3 Interface

MRS Proceedings ◽

10.1557/proc-0966-t07-33 ◽

2006 ◽

Vol 966 ◽

Cited By ~ 1

Author(s):

Jaekwang Lee ◽

Alexander A. Demkov

Keyword(s):

Electronic Structure ◽

Theoretical Investigation ◽

First Principles ◽

Density Functional ◽

Electronic Devices ◽

Band Alignment ◽

Functional Theory ◽

ABSTRACTEpitaxially grown oxide superlattices are attracting considerable attention due to their unusual properties and possible applications ranging from sensors to electronic devices [1]. We report a first-principles study of interfaces in the epitaxial LaAlO3/SrTiO3 system within density functional theory. We consider the electronic structure of the n-type interface, and compute the band alignment

Covalent nitrophenyl diazonium functionalized silicene for spintronics: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04953e ◽

2015 ◽

Vol 17 (27) ◽

pp. 17957-17961 ◽

Cited By ~ 8

Author(s):

Jun Dai ◽

Xiao Cheng Zeng

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

We predict some novel electronic and magnetic properties of a functionalized silicene sheet by nitrophenyl diazonium (NPD) using first-principles calculations in the framework of density functional theory with dispersion corrections.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

Noble Metal ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Gas Sensing ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules ◽

Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...