First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties

2016 ◽  
Vol 18 (17) ◽  
pp. 12350-12356 ◽  
Author(s):  
Zhaoyong Guan ◽  
Chen Si ◽  
Shuanglin Hu ◽  
Wenhui Duan
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Ferromagnetic State ◽  
Line Defect ◽  
Hybrid Functional ◽  
Half Metallicity ◽  
Ferromagnetic Ground State ◽  
Zigzag Graphene Nanoribbons

The spin density of H-6-LD-6-2H at the ferromagnetic ground state and the band structure of the ferromagnetic state calculated by hybrid functional HSE06 show its half-metallicity.

STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (15) ◽  
pp. 1362007
Author(s):  
JUN LIU ◽  
SHENG-BIAO TAN ◽  
HUI-NING DONG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Lower Energy ◽  
Magnetic Moments ◽  
Molecular Orbitals ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Ground State Structures ◽  
Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

Tuning electronic and magnetic properties of zigzag graphene nanoribbons with a Stone–Wales line defect by position and axis tensile strain

RSC Advances ◽  
2015 ◽  
Vol 5 (42) ◽  
pp. 33407-33413 ◽  
Author(s):  
W. X. Zhang ◽  
C. He ◽  
T. Li ◽  
S. B. Gong
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Tensile Strain ◽  
Graphene Nanoribbons ◽  
Line Defect ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Zigzag Graphene Nanoribbons

The structural, electronic and magnetic properties can be modulated by changing the SW LD locations and axis tensile strain of 10-ZGNRs using density functional theory.

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

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.

First-principles study of electronic transport properties of graphene nanoribbons with pentagon-heptagon (5-7) line defects

2015 ◽  
Vol 1727 ◽  
Author(s):  
Yasutaka Nishida ◽  
Takashi Yoshida ◽  
Fumihiko Aiga ◽  
Yuichi Yamazaki ◽  
Hisao Miyazaki ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Edge State ◽  
Line Defect ◽  
Electronic Transport Properties ◽  
Current Voltage ◽  
Line Defects

ABSTRACTIn this study, we investigated the influence of line defects consisting of pentagon-heptagon (5-7) pairs on the electronic transport properties of zigzag-edged and armchair-edged graphene nanoribbons (GNRs). Using the first-principles density functional theory, we study their electronic properties. To investigate their current-voltage (I-V) characteristics at low bias voltage (∼ 1 meV), we use the nonequilibrium Green’s function method. As a result, we found that the conductance of the GNRs having a connected line defect between source and drain shows better performance than that of the ideal zigzag-edged GNRs (ZGNRs). A detailed investigation of the transmission spectra and the wave function around the Fermi level reveals that the line defects arranged along the transport direction work similar to an edge state of the ZGNRs and can be an additional conduction channel. Our results suggest that such a line defect can be effective for low-resistance GNR interconnects.

Tuning spin polarization and spin transport of zigzag graphene nanoribbons by line defects

2015 ◽  
Vol 17 (1) ◽  
pp. 638-643 ◽  
Author(s):  
G. P. Tang ◽  
Z. H. Zhang ◽  
X. Q. Deng ◽  
Z. Q. Fan ◽  
H. L. Zhu
Keyword(s):  
Electronic Properties ◽  
Spin Polarization ◽  
Spin Transport ◽  
Graphene Nanoribbons ◽  
Line Defect ◽  
Line Defects ◽  
Zigzag Graphene Nanoribbons

The spin-dependent electronic properties of zigzag-edged graphene nanoribbons with a line defect are investigated systematically and compared to those of the pristine ZGNR.

The Effect Of Isovalent Substitution In The Rare-Earth Subsystem On Ground Magnetic State Of A Single Crystal La1.4sr1.6mn2o7

2015 ◽  
Vol 10 (4) ◽  
pp. 95-99
Author(s):  
Nikolay Pavlovskii ◽  
Kirill Shaykhutdinov ◽  
Andrey Dubrovskiy ◽  
Mikhail Petrov ◽  
Konstantin Terent’ev ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Ground State ◽  
Sharp Increase ◽  
Magnetic State ◽  
Ferromagnetic State ◽  
Metamagnetic Transition ◽  
Isovalent Substitution ◽  
Ground Magnetic ◽  
Orbital Character

In this report we investigate changing of magnetic properties of system (La1-zNdz)1.4Sr1.6Mn2O7 during isovalent substitution from lanthanium to neodymium at different concentration z = 0, 0.3. Decreasing of Mn-Mn in-plane distance with increasing z leads to the suppression of the ferromagnetic state that, as expected, tells us about the change of the orbital character eg – electrons with 2 2 3z r d  on the 2 2 . x y d  Also, at high applied magnetic fields metamagnetic transition observed at concentration z = 0.3, it is characterized by a sharp increase of the magnetization and the change of the ground state of the sample from the antiferromagnetic to ferromagnetic.

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

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