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

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.

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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):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties

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

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Graphene sheet with periodic vacancy: A first principles study

Physica Scripta ◽

10.1088/1402-4896/ac40d7 ◽

2021 ◽

Author(s):

Deepti Maikhuri ◽

Jaiparkash Jaiparkash ◽

Haider Abbas

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Band Gap ◽

Graphene Sheet ◽

First Principles ◽

Density Functional ◽

Computational Analysis ◽

Functional Theory ◽

First Principles Study

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.

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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):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

First Principles Study

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.

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Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1015.377 ◽

2014 ◽

Vol 1015 ◽

pp. 377-380

Author(s):

Tao Chen ◽

Ying Chen ◽

Yin Zhou ◽

Hong Chen

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Density Functional ◽

Magnetic Moments ◽

Surface States ◽

First Principles Calculations ◽

Half Metallicity ◽

Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

MRS Proceedings ◽

10.1557/proc-1200-g04-04 ◽

2009 ◽

Vol 1200 ◽

Cited By ~ 1

Author(s):

Markus E. Gruner

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

Lennard Jones ◽

Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

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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):

Density Functional Theory ◽

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.

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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):

Density Functional Theory ◽

High Pressure ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Calculation Method ◽

Density Functional ◽

First Principles Calculation ◽

Functional Theory ◽

First Principles Study

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.

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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):

Density Functional Theory ◽

Magnetic Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Magnetic Ordering ◽

First Principles Calculations ◽

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.

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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):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Functional Theory ◽

First Principles Study

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

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First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

Materials Science ◽

10.5755/j02.ms.25006 ◽

2021 ◽

pp. X

Author(s):

Hongbo TANG ◽

Qiuyue LI ◽

Jian ZHOU ◽

Lihua XIAO ◽

Ping PENG

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Near Infrared ◽

Infrared Light ◽

First Principles Calculations ◽

Functional Theory ◽

La Doped

Received 03 January 2020; accepted 17 June 2020 We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.

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